diff --git a/.gitignore b/.gitignore index 2791245..82ed3df 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,22 @@ #files ignored in git repository *~ new_* -test_data/new_* __pycache__/ .hypothesis -*/.hypothesis \ No newline at end of file +*/.hypothesis +*.egg-info/ +*local.sh +job.out +genex.pid +genex_output.log +*.pyc +params_in.txt +input_sources_??????.nc +eirene_sources_??????/ +debug_log.txt +params_*out.txt +notes.txt +tests/genex/integration/input_files/fort.31 +*.out +*.log +profile-results/ diff --git a/README.md b/README.md index 8f6434e..c7841f7 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,42 @@ -# Overview of Repo -This repo contains a python library that can be used to couple gyrokinetic codes to the monte-carlo neutral code EIRENE. +# Neutral Coupling -Modules used to extract/process eirene data are stored in the common folder +This repository contains the `neutral_coupling` Python package for coupling +gyrokinetic plasma codes to the Monte Carlo neutral code EIRENE. -Tests for the modules in common along with the test data are in the tests folder +GENE-X users should first activate the environment created by Tor-X, then run: -Modules used to couple eirene to gkeyll are in the gkeyllCoupling folder. +```bash +python -m pip install -e ".[genex]" +``` -Documentation with helpful details is in the doc folder +Tor-X is an external prerequisite and is not installed or modified by this +package. -# Breakdown of Gkeyll Coupling module -Within the gkeyllCoupling folder are three subfolders: +Gkeyll users can install independently in a Python 3.10 or newer environment (further details in README in `neutral_coupling\gkeyll_coupling`): + +```bash +python -m pip install -e ".[gkeyll]" +``` + +These editable installs make `neutral_coupling` importable without modifying +`PYTHONPATH`. + +Backend-independent EIRENE modules are in `neutral_coupling/common`. + +Tests and their fixtures are in `tests`. + +Backend implementations are in `neutral_coupling/genex_coupling` and +`neutral_coupling/gkeyll_coupling`. + +Documentation relating filenames used by this repository for transferring Eirene sources to the source type is in `doc\fort_filenames.tex` + +# Gkeyll coupling + +The Gkeyll package contains `geometry`, `io`, and `examples` subpackages. 1. gkeyllGeometry: Contains files used to generate mappings to interpolate data between Gkeyll and EIRENE 2. gkeyllIO: Contains files used to pass plasma data from Gkeyll to EIRENE and neutral/plasma source data from EIRENE to Gkeyll - 3. gkeyllExamples: Contains some example uses of the files in gkeyllGeometry and gkeyllIO + 3. gkeyllExamples: Contains some example uses of the files in gkeyllGeometry and gkeyllIO + + +The LLMs GPT and related Codex were used to help in creating the code used for the GENE-X coupling, primarily in the creation of unit tests. diff --git a/gkeyllCoupling/README.md b/gkeyllCoupling/README.md deleted file mode 100644 index 3d910ec..0000000 --- a/gkeyllCoupling/README.md +++ /dev/null @@ -1,27 +0,0 @@ -# Breakdown of Gkeyll Coupling module - -Within the gkeyllCoupling folder are three subfolders: - - 1. gkeyllGeometry: Contains files used to generate mappings to interpolate data between Gkeyll and EIRENE - - 2. gkeyllIO: Contains files used to pass plasma data from Gkeyll to EIRENE and neutral/plasma source data from EIRENE to Gkeyll - - 3. gkeyllExamples: Contains some example uses of the files in gkeyllGeometry and gkeyllIO - -# Relevant Files for users: - - 1. Geometry generation: gkeyllExamples/GkeyllGeomExample.py is an example script that looks similar to the geometry part of a Gkeyll (https://github.com/ammarhakim/gkeyll) input file, which defines the Gkeyll grid. This file uses the gkeyllGeometry module to generate an interpolation mapping between Gkeyll and Eirene grids. - - 2. Plotting: gkeyllExamples/InterpolationExample.py is an example of how to use the gkeyllIO module and the common module to make plots of some Gkeyll and Eirene data. To use this, you must first generate an interpolation mapping. - - 3. Coupling the codes: - - - gkeyllExamples/coupling_script.sh is an example slurm submission script that runs both codes and data processing steps in between. - - - gkeyllExamples/eirene_submission_script.sh is called by coupling_script.sh and runs eirene - - - gkeyllExamples/PrepGkeyllData.py is called by coupling_script.sh. It processes the Gkeyll output and prepares the eirene input data - - - gkeyllExamples/PrepEireneData.py is called by coupling_script.sh. It processes the Eirene output and prepares the Gkeyll input data - - diff --git a/neutral_coupling/__init__.py b/neutral_coupling/__init__.py new file mode 100644 index 0000000..de2152a --- /dev/null +++ b/neutral_coupling/__init__.py @@ -0,0 +1,3 @@ +"""Tools for coupling gyrokinetic plasma codes to EIRENE.""" + +__version__ = "0.1.0" diff --git a/neutral_coupling/common/__init__.py b/neutral_coupling/common/__init__.py new file mode 100644 index 0000000..b749702 --- /dev/null +++ b/neutral_coupling/common/__init__.py @@ -0,0 +1 @@ +"""Backend-independent EIRENE and SOLPS utilities.""" diff --git a/common/B2IO.py b/neutral_coupling/common/b2_io.py similarity index 97% rename from common/B2IO.py rename to neutral_coupling/common/b2_io.py index d1dfd54..9274aff 100644 --- a/common/B2IO.py +++ b/neutral_coupling/common/b2_io.py @@ -1,6 +1,4 @@ -import numpy as np -import warnings -import scipy.constants as pyconst +import numpy as np from pathlib import Path class B2: diff --git a/common/EireneInputParser.py b/neutral_coupling/common/eirene_input_parser.py similarity index 79% rename from common/EireneInputParser.py rename to neutral_coupling/common/eirene_input_parser.py index 1f7b832..7194aa7 100644 --- a/common/EireneInputParser.py +++ b/neutral_coupling/common/eirene_input_parser.py @@ -1,6 +1,8 @@ import re +import math from pathlib import Path -from extra_fort_schema import PSEUDO_SPECIES +from .extra_fort_schema import PSEUDO_SPECIES +import scipy.constants as pyconst class EireneInputParser: """ @@ -32,6 +34,13 @@ def __init__(self, input_file: str | Path): "bulk_ions": [], "electrons": ["ELECTRONS"] } + self.masses = { # particle class -> [species] + "atoms": [], + "molecules": [], + "test_ions": [], + "bulk_ions": [], + "electrons": [pyconst.electron_mass] + } # unified mapping: atomic + bulk species -> stratum self.volume_recombination = {"particle":{}, "energy":{}} # {species_name: stratum} @@ -98,6 +107,7 @@ def _parse_species_block(self, start_idx): n = int(self.lines[i].strip()) i += 1 species = [] + mass = [] for _ in range(n): # advance until we hit a real species-definition line while i < len(self.lines) and not self._is_species_line(self.lines[i]): @@ -123,10 +133,16 @@ def _parse_species_block(self, start_idx): stride = ints[9] # true 10th integer species.append(name) + # The mass number immediately follows the species name. Reading + # it by token position avoids treating digits in names such as + # D2, T2+, or D2T2(B) as numeric fields. + name_index = tokens.index(name) + mass_number = int(tokens[name_index + 1]) + mass.append(mass_number * pyconst.proton_mass) # jump over irrelevant lines i += 1 + 2 * stride - return species + return species, mass def _is_species_line(self, line: str) -> bool: tokens = line.split() @@ -140,11 +156,18 @@ def parse_species(self): for i, line in enumerate(self.lines): for cls, header in self.PARTICLE_HEADERS.items(): if line.strip().startswith(header): - sp = self._parse_species_block(i) + sp, mass = self._parse_species_block(i) if cls == "bulk_ions": # remove (B) species - sp = [s for s in sp if "(B)" not in s] + physical = [ + (species, species_mass) + for species, species_mass in zip(sp, mass) + if "(B)" not in species + ] + sp = [species for species, _ in physical] + mass = [species_mass for _, species_mass in physical] self.species[cls].extend(sp) + self.masses[cls].extend(mass) # --------------------------- # VOLUME RECOMBINATION @@ -248,6 +271,40 @@ def validate_schema(self): if not sp_list: self.report.warn(f"No species found for particle class '{cls}'") + # Every physical species must have exactly one finite, positive mass. + pseudo_species = set(PSEUDO_SPECIES.values()) + for cls, sp_list in self.species.items(): + physical_species = [sp for sp in sp_list if sp not in pseudo_species] + mass_list = self.masses.get(cls) + + if mass_list is None: + self.report.error( + f"No masses found for particle class '{cls}'" + ) + continue + + if len(mass_list) != len(physical_species): + self.report.error( + f"Mass count mismatch for particle class '{cls}': " + f"{len(physical_species)} physical species, " + f"{len(mass_list)} masses" + ) + + for index, mass in enumerate(mass_list): + species = ( + physical_species[index] + if index < len(physical_species) + else f"mass index {index}" + ) + if ( + not isinstance(mass, (int, float)) + or not math.isfinite(mass) + or mass <= 0 + ): + self.report.error( + f"Invalid mass for '{species}' in particle class " + f"'{cls}': {mass!r}" + ) # volume recombination consistency if "SUM" in self.requested_strata: @@ -282,6 +339,10 @@ def _print_debug_summary(self): for cls, sp in self.species.items(): print(f" {cls}: {sp}") + print("\nMasses by particle class:") + for cls, masses in self.masses.items(): + print(f" {cls}: {masses}") + print("\nVolume recombination mapping:") if self.volume_recombination: for sp, st in self.volume_recombination.items(): @@ -319,4 +380,4 @@ def print(self): if self.warnings: print("\n[EIRENE INPUT VALIDATION WARNINGS]") for w in self.warnings: - print(" -", w) \ No newline at end of file + print(" -", w) diff --git a/common/eireneIO.py b/neutral_coupling/common/eirene_io.py similarity index 94% rename from common/eireneIO.py rename to neutral_coupling/common/eirene_io.py index 2fdc2b5..93ece5c 100644 --- a/common/eireneIO.py +++ b/neutral_coupling/common/eirene_io.py @@ -1,14 +1,13 @@ -import StrataAssigner as SA -import extra_fort_schema -import triangle_mesh as triangles +from . import strata_assigner as SA +from . import extra_fort_schema +from . import triangle_mesh as triangles import numpy as np -import glob import scipy.constants as pyconst -import platform +import sys from pathlib import Path +from copy import deepcopy # for debugging -import pdb default_coll_to_adjust = {} default_coll_to_adjust["testion-plasma"] = True @@ -22,11 +21,16 @@ def safe_float(s): class eirene: def __init__(self, filepath=None): - version = platform.python_version() - if not(int(version[0]) >= 3 and int(version[2:4])>=10): - print("Python version 3.10 or greater needed for eirene.load_extra_forts()") + if sys.version_info < (3, 10): + print("Python version 3.10 or greater needed for match/case in load_extra_forts") return - self.fort44 = {"meta":{}, "neut":{}, "wld":{}, "res":{}} + self.fort44 = { + "meta": {}, + "neut": {}, + "neut_int": {}, + "wld": {}, + "res": {}, + } self.fort44_expanded = {} self.fort46 = {} self.triangle_mesh = triangles.triangle_mesh(filepath) @@ -388,7 +392,7 @@ def load_extra_forts(self, eirene_path, extension="???", requested_strata=None, expected_species=None, vol_rec_mapping=None, debug=False, coll_to_adjust=default_coll_to_adjust, print_info=False, - species_patt_to_ignore=">"): + species_patt_to_ignore=">", convert_units=False): if isinstance(eirene_path, str): eirene_path = Path(eirene_path) filelist = eirene_path.glob("fort."+extension) @@ -415,7 +419,7 @@ def load_extra_forts(self, eirene_path, extension="???", header_lines = 8 Ncells = int(lines_list[header_lines-1].split()[0])-1 if (Ncells != ntria): - raise ValueError(f"Number of triangles from mesh unequal to number from {current_file}") + raise ValueError(f"Number of triangles from mesh ({ntria}) unequal to number from {current_file} ({Ncells})") add_cells = int(lines_list[header_lines-1].split()[4])-1 - Ncells start_line = header_lines while x*Ncells < len(lines_list): @@ -442,6 +446,11 @@ def load_extra_forts(self, eirene_path, extension="???", self.loaded_sources = loader self.sources = loader.sum_over_collisions() + if convert_units: + self.convert_source_dict_to_SI(self.sources) + self.full_source_in_SI = deepcopy(self.loaded_sources.sources) + self.convert_source_dict_to_SI(self.full_source_in_SI) + def read_ft30(self, filename): self.plasma_gmtry = {} with open(filename, "r") as f: @@ -1073,3 +1082,26 @@ def __write_ft31_field(self, fid, fieldname): formatted_number = " "+mantissa+exponent fid.write(formatted_number) fid.write("\n") + + def convert_source_dict_to_SI(self, d): + for root_key, subtree in d.items(): + self._apply(subtree, root_key) + + def _apply(self, d, root_key): + for k, v in d.items(): + if isinstance(v, dict): + self._apply(v, root_key) + elif isinstance(v, np.ndarray): + d[k] = self._convert_source_to_SI(v, root_key) + + def _convert_source_to_SI(self, arr, moment): + match moment: + case(0 | "0" | "n" | "particle"): + return arr*1e6/pyconst.elementary_charge + case(1 | "1" | "momentum"): + return arr*10/pyconst.elementary_charge + case(2 | "2" | "energy"): + return arr*1e6 + case _: + raise ValueError(f"Unknown moment '{moment}' in " + f"_convert_source_to_SI") diff --git a/common/extra_fort_schema.py b/neutral_coupling/common/extra_fort_schema.py similarity index 94% rename from common/extra_fort_schema.py rename to neutral_coupling/common/extra_fort_schema.py index 32652cb..d280427 100644 --- a/common/extra_fort_schema.py +++ b/neutral_coupling/common/extra_fort_schema.py @@ -37,4 +37,4 @@ PSEUDO_SPECIES = MappingProxyType(PSEUDO_SPECIES_WRITABLE) PARTICLE_CLASS_MAP = MappingProxyType(PARTICLE_CLASS_MAP_WRITABLE) COLLISION_MAP = MappingProxyType(COLLISION_MAP_WRITABLE) -MOMENT_MAP = MappingProxyType(MOMENT_MAP_WRITABLE) \ No newline at end of file +MOMENT_MAP = MappingProxyType(MOMENT_MAP_WRITABLE) diff --git a/neutral_coupling/common/source_post_processor.py b/neutral_coupling/common/source_post_processor.py new file mode 100644 index 0000000..0824465 --- /dev/null +++ b/neutral_coupling/common/source_post_processor.py @@ -0,0 +1,157 @@ +from collections import defaultdict +from .temperature_mapping_utils import default_D_only_collision_mappers +import numpy as np + +class SourcePostProcessor: + + def __init__(self, sources, temperature_values, + collision_mappers=None): + """ + Converts: + sources[moment][collision][species][stratum] + into: + sources_by_temperature[moment][species][T_label] + + temperature_values: + dict: temperature label -> value + e.g. {"Tn_D": array, "Ti_D+": array} + + collision_mappers: + None selects the built-in D-only mapping. Any explicitly supplied + mapping is trusted as the caller's intended decomposition. + """ + self.sources = sources + self.temperature_values = temperature_values + self.using_default_collision_mappers = collision_mappers is None + self.collision_mappers = ( + default_D_only_collision_mappers + if collision_mappers is None + else collision_mappers + ) + if self.using_default_collision_mappers: + self._validate_default_mapper_configuration() + + self.sources_by_species = None + self.sources_by_temperature = None + self.temperature = None + + # ----------------------------------- + # Step 1: transpose hierarchy + # ----------------------------------- + def transpose_sources(self): + """ + sources[moment][collision][species][stratum] + -> sources_T[moment][species][collision][stratum] + """ + sources_T = defaultdict(lambda: defaultdict(lambda: defaultdict(dict))) + + for mom, coll_dict in self.sources.items(): + for coll, sp_dict in coll_dict.items(): + for species, strata_dict in sp_dict.items(): + sources_T[mom][species][coll] = strata_dict + + self.sources_by_species = sources_T + return sources_T + + # ----------------------------------- + # Step 2: regroup by temperature + # ----------------------------------- + def regroup_by_temperature(self): + if self.sources_by_species is None: + self.transpose_sources() + + sources_T = defaultdict(lambda: defaultdict(lambda: defaultdict(lambda: None))) + temperature = {} + + # Context for mappers (extendable) + context = self._get_context() + + # -------- Main loop -------- + for mom, sp_dict in self.sources_by_species.items(): + for species, coll_dict in sp_dict.items(): + for coll, strata_dict in coll_dict.items(): + + mapper = self.collision_mappers.get(coll) + if mapper is None: + continue + + # Apply collision-specific mapping + out = mapper( + mom=mom, + species=species, + strata_dict=strata_dict, + temperature_values=self.temperature_values, + context=context, + ) + + values = out["values"] + conservative = out.get("conserved_and_constrained", False) + + # ---- Conservation check (generic) ---- + if conservative: + input_sum = strata_dict["SUM"] + output_sum = sum(values.values()) + + if (not np.allclose(input_sum, output_sum, + rtol=1e-10, atol=1e-12)): + raise AssertionError( + f"Source not conserved for " + f"{mom}/{species}/{coll}" + ) + + # ---- Aggregate into temperature bins ---- + for T_label, arr in values.items(): + if ( + T_label is not None + and T_label not in self.temperature_values + ): + T_label = None + if sources_T[mom][species][T_label] is None: + sources_T[mom][species][T_label] = arr.copy() + else: + if sources_T[mom][species][T_label].shape != arr.shape: + raise ValueError( + f"Shape mismatch for " + f"{mom}/{species}/{T_label}" + ) + sources_T[mom][species][T_label] += arr + + if T_label is not None: + temperature[T_label] = self.temperature_values[T_label] + + self.sources_by_temperature = sources_T + self.temperature = temperature + + return sources_T, temperature + + def _validate_default_mapper_configuration(self): + physical_atoms = { + label.removeprefix("Tn_") + for label in self.temperature_values + if label.startswith("Tn_") + and label != "Tn_ATOMS" + } + ion_species = { + label.removeprefix("Ti_") + for label in self.temperature_values + if label.startswith("Ti_") + } + if len(physical_atoms) > 1 or len(ion_species) > 1: + raise ValueError( + "The built-in CX mapper supports only one atom/ion pair. " + "Provide collision_mappers explicitly for multi-species " + "temperature decomposition." + ) + + def _get_context(self): + context = { + "particle_sources": {} + } + # Pre-extract particle sources (needed for CX) + if "particle" in self.sources_by_species: + for species, coll_dict in self.sources_by_species["particle"].items(): + if "atom-plasma" in coll_dict: + context["particle_sources"][species] = ( + coll_dict["atom-plasma"]["SUM"] + ) + return context diff --git a/common/StrataAssigner.py b/neutral_coupling/common/strata_assigner.py similarity index 94% rename from common/StrataAssigner.py rename to neutral_coupling/common/strata_assigner.py index b6b1289..25ebb79 100644 --- a/common/StrataAssigner.py +++ b/neutral_coupling/common/strata_assigner.py @@ -1,10 +1,9 @@ from collections import defaultdict -import EireneInputParser -from extra_fort_schema import PSEUDO_SPECIES +from . import eirene_input_parser as EireneInputParser +from .extra_fort_schema import PSEUDO_SPECIES from colorama import Fore, Style from copy import deepcopy import numpy as np -import pdb class StrataAssigner: """ @@ -58,16 +57,18 @@ def __init__(self, requested_strata = default_strata, self.requested_strata = requested_strata self.expected_species_by_particle_class = { - k: set(v) for k, v in expected_species_by_particle_class.items() + k: self._upper_set(v) for k, v in expected_species_by_particle_class.items() } self.volume_recombination = {"particle":{}, "energy":{}} self.volume_recombination["particle"] = { - k: (set(v) if isinstance(v, (set, list, tuple)) else {v}) + self._upper_name(k): (set(v) if isinstance(v, + (set, list, tuple)) else {v}) for k, v in vol_rec_mapping["particle"].items() } self.volume_recombination["energy"] = { - k: (set(v) if isinstance(v, (set, list, tuple)) else {v}) + self._upper_name(k): (set(v) if isinstance(v, + (set, list, tuple)) else {v}) for k, v in vol_rec_mapping["energy"].items() } @@ -121,8 +122,13 @@ def ingest(self, moment, collision, particle_class, species, units, current_sour allowed = None if collision == "plasma-plasma": - raw = self.volume_recombination["particle"].get(species, set()) - raw2 = self.volume_recombination["energy"].get(species, set()) + normalized_species = self._upper_name(species) + raw = self.volume_recombination["particle"].get( + normalized_species, set() + ) + raw2 = self.volume_recombination["energy"].get( + normalized_species, set() + ) if isinstance(raw, (int, str)) and isinstance(raw2, (int,str)): allowed = {raw, raw2, "SUM"} else: @@ -240,10 +246,15 @@ def finalize(self, collisions_to_adjust=None, species_patt_to_ignore="", def _allowed_strata_for_species(self, species): allowed = set() - if species in self.volume_recombination["particle"]: - allowed.update(self.volume_recombination["particle"][species]) - if species in self.volume_recombination["energy"]: - allowed.update(self.volume_recombination["energy"][species]) + normalized_species = self._upper_name(species) + if normalized_species in self.volume_recombination["particle"]: + allowed.update( + self.volume_recombination["particle"][normalized_species] + ) + if normalized_species in self.volume_recombination["energy"]: + allowed.update( + self.volume_recombination["energy"][normalized_species] + ) allowed.add("SUM") return allowed @@ -612,9 +623,10 @@ def _validate_schema(self, species_patt_to_ignore=""): for species in c_map.keys(): if self._contains_any(species_patt_to_ignore, species): continue + normalized_species = self._upper_name(species) found = False for domain in self.expected_species_by_particle_class.values(): - if species in domain: + if normalized_species in domain: found = True break if not found: @@ -632,7 +644,10 @@ def _validate_schema(self, species_patt_to_ignore=""): found = False for m in self.sources: for c in self.sources[m]: - if sp in self.sources[m][c]: + if any( + self._upper_name(source_species) == sp + for source_species in self.sources[m][c] + ): found = True break @@ -693,6 +708,14 @@ def _ensure_array(self, slot, template): return np.zeros_like(template) + slot return slot + def _upper_name(self, x): + return x.upper() if isinstance(x, str) else x + + def _upper_set(self, v): + if isinstance(v, (set, list, tuple)): + return {self._upper_name(x) for x in v} + return {self._upper_name(v)} + def _assert_structure(self): """ Structural invariant check for sources layout. @@ -728,7 +751,8 @@ def _debug_record(self, moment, collision, particle_class, species, stratum, all # -------- species validation -------- species_expected = any( - species in domain for domain in self.expected_species_by_particle_class.values() + self._upper_name(species) in domain + for domain in self.expected_species_by_particle_class.values() ) species_color = Fore.GREEN if species_expected else Fore.RED diff --git a/neutral_coupling/common/temperature_mapping_utils.py b/neutral_coupling/common/temperature_mapping_utils.py new file mode 100644 index 0000000..18d79ab --- /dev/null +++ b/neutral_coupling/common/temperature_mapping_utils.py @@ -0,0 +1,197 @@ +import numpy as np +from scipy.interpolate import NearestNDInterpolator + + +def default_sparse_temperature_handler( + temperature, + density, + triangle_points, + *, + threshold, +): + """Nearest-fill sparse cells, or omit species that are too sparse.""" + temperature = np.asarray(temperature) + density = np.asarray(density) + triangle_points = np.asarray(triangle_points) + + if not 0 <= threshold <= 1: + raise ValueError("threshold must be between 0 and 1") + if temperature.shape != density.shape: + raise ValueError("temperature and density must have the same shape") + if triangle_points.shape != (density.size, 2): + raise ValueError( + "triangle_points must have shape (temperature.size, 2)" + ) + + valid = (density > 0) & np.isfinite(temperature) + if not np.any(valid) or np.count_nonzero(~valid) / density.size > threshold: + return None + if np.all(valid): + return temperature.copy() + + filled = temperature.copy() + nearest = NearestNDInterpolator( + triangle_points[valid], temperature[valid] + ) + filled[~valid] = nearest(triangle_points[~valid]) + return filled + + +def default_single_species_pseudo_temperature_handler( + raw_temperatures, + density_block, + *, + particle_class, + species_labels, +): + """Return a pseudo temperature for a group containing exactly one species.""" + if len(raw_temperatures) != 1 or density_block.shape[1] != 1: + raise ValueError( + "The default pseudo-species temperature aggregation is only " + f"valid for one species in particle class '{particle_class}'. " + f"Found: {species_labels}. Provide a custom " + "pseudo_temperature_handler for multi-species groups." + ) + return raw_temperatures[0].copy(), density_block[:, 0].copy() + + +def resolve_temperature_label(base_label, species, temperature_values): + """Resolve a species-qualified label, with legacy flat-label fallback.""" + candidates = [f"{base_label}_{species}", base_label] + if base_label == "Tn": + candidates.insert(0, f"Tn_{species.rstrip('+')}") + for label in candidates: + if label in temperature_values: + return label + return None + + +def split_ionization_cx(St, Sp, Tn, Ti, kB=1.0): + """ + Split total atom-plasma energy source into ionization + CX components. + + Assumes Maxwellian distributions. + Assumes only reactions within atom-plasma collisions are ionization & CX + NOTE: It seems like this should be applicable for all D only simulations + The change (if any) from other species is TBD + + Parameters + ---------- + St : array + total energy source + Sp : array + particle source (ionization) + Tn : float or array + neutral temperature + Ti : float or array + ion temperature + kB : float + Boltzmann constant (use 1 if T in energy units) + + Returns + ------- + Scx : array + estimated CX event rate + E_ion : array + ionization energy contribution + E_cx : array + CX energy contribution + """ + + if St.shape != Sp.shape: + raise ValueError("St and Sp must have the same shape") + Tn = np.asarray(Tn) + Ti = np.asarray(Ti) + + pref = 2.0 / (3.0 * kB) + + numerator = pref * St - Sp * Tn + denom = (Tn - Ti) + + # avoid division blowups + Scx = np.zeros_like(St) + if isinstance(denom, (int, float)): + if denom>1e-12: + Scx = numerator / denom + else: + mask = np.abs(denom) > 1e-12 + Scx[mask] = numerator[mask] / denom[mask] + + # energy components + E_ion = 1.5 * kB * Sp * Tn + E_cx = 1.5 * kB * Scx * (Tn - Ti) + + return Scx, E_ion, E_cx + +def linear_temperature_mapper(T_label): + """ + Maps all moments of a collision linearly to a single temperature. + """ + def mapper(mom, species, strata_dict, temperature_values, context): + label = resolve_temperature_label( + T_label, species, temperature_values + ) or T_label + return { + "values": {label: strata_dict["SUM"]}, + "conserved_and_constrained": True, + } + return mapper + +def atom_plasma_cx_mapper( + mom, + species, + strata_dict, + temperature_values, + context, +): + """ + Atom–plasma collisions: + * particle/momentum/etc → neutral temperature + * energy → split into ionization (Tn) and CX (Ti) + """ + arr = strata_dict["SUM"] + neutral_label = resolve_temperature_label( + "Tn", species, temperature_values + ) + ion_label = resolve_temperature_label( + "Ti", species, temperature_values + ) + + # Non-energy moments are linear + if mom != "energy": + return {"values": + {neutral_label or "Tn": arr}, + "conserved_and_constrained": True, + } + + if neutral_label is None or ion_label is None: + return { + "values": {None: arr}, + "conserved_and_constrained": True, + } + + # Energy split + St = arr + Sp = context["particle_sources"][species] + Tn = temperature_values[neutral_label] + Ti = temperature_values[ion_label] + + _, E_ion, E_cx = split_ionization_cx( + St, Sp, Tn, Ti, kB=1.0 + ) + + return { + "values": { + neutral_label: E_ion, + ion_label: E_cx, + }, + "conserved_and_constrained": False, + } + +default_D_only_collision_mappers = { + "plasma-plasma": linear_temperature_mapper("Ti"), + "molecule-plasma": linear_temperature_mapper("Tm"), + "testion-plasma": linear_temperature_mapper("Tti"), + "photon-plasma": linear_temperature_mapper("Tph"), + "atom-plasma": atom_plasma_cx_mapper, +} diff --git a/common/triangle_mesh.py b/neutral_coupling/common/triangle_mesh.py similarity index 100% rename from common/triangle_mesh.py rename to neutral_coupling/common/triangle_mesh.py diff --git a/neutral_coupling/genex_coupling/__init__.py b/neutral_coupling/genex_coupling/__init__.py new file mode 100644 index 0000000..7532e95 --- /dev/null +++ b/neutral_coupling/genex_coupling/__init__.py @@ -0,0 +1 @@ +"""GENE-X–EIRENE coupling implementation.""" diff --git a/neutral_coupling/genex_coupling/eirene_interface.py b/neutral_coupling/genex_coupling/eirene_interface.py new file mode 100644 index 0000000..c178446 --- /dev/null +++ b/neutral_coupling/genex_coupling/eirene_interface.py @@ -0,0 +1,280 @@ +from neutral_coupling.common import eirene_io as eireneIO +from neutral_coupling.common import b2_io as B2IO +from neutral_coupling.common import triangle_mesh +from neutral_coupling.common.eirene_input_parser import EireneInputParser +from pathlib import Path +import scipy.constants as pyconst +from scipy.interpolate import LinearNDInterpolator +from neutral_coupling.common.temperature_mapping_utils import ( + default_single_species_pseudo_temperature_handler, + default_sparse_temperature_handler, +) +import subprocess +import numpy as np +import os +import signal +import enum +class status(enum.IntEnum): + SUCCESS = 0 + TIMEOUT = -1 + ERROR = -2 + +def eirene_interface(eirene_path, b2_path): + edat = eireneIO.eirene() + edat.triangle_mesh = triangle_mesh.triangle_mesh(eirene_path) + # b2dat is only needed for the crx/cry variables + # It can be replaced by reading the fort.30 file into python + # To fully remove this portion from using SOLPS infrastructure only needs + # read/write fort.30 and some mesh generation which might also be possible + # in python. It can then write the fort.33/34/35 files using the + # triangle_mesh class. It appears the writing of input.dat is independent + # of the mesh (uinp is called before b2ag in triang). + # Assumes fluxes in fort.31 already have correct elements zeroed out. + b2dat = B2IO.B2(b2_path) + + eip = EireneInputParser(eirene_path / Path("input.dat")) + eip.parse_species() + edat.species_names = eip.species + edat.masses = eip.masses + ns = len(edat.species_names["bulk_ions"]) + + edat.read_ft30(eirene_path / Path("fort.30")) + + nx = edat.plasma_gmtry["nx"] + ny = edat.plasma_gmtry["ny"] + + edat.read_ft31(eirene_path / Path("fort.31"), nx+2, ny+2, ns) + if edat.fort31["fnax"].ndim == 3: + pol_mask = edat.fort31["fnax"][:,:,0] == 0 + rad_mask = edat.fort31["fnay"][:,:,0] == 0 + else: + pol_mask = edat.fort31["fnax"] == 0 + rad_mask = edat.fort31["fnay"] == 0 + + edat.triangle_mesh.calc_incenter() + + return edat, b2dat, pol_mask, rad_mask + +"""Mapping between different naming schemes""" +TEMPERATURE_CLASS_INFO = { + "a": ("atoms", "atom labels", "Tn", "ATOMS"), + "m": ("molecules", "molecule labels", "Tm", "MOLECULES"), + "i": ("test_ions", "ion labels", "Tti", "TEST IONS"), +} + + +def _temperature_from_moments(energy_density, density, momentum_squared, mass): + """Apply the existing provisional EIRENE temperature expression.""" + internal_energy = ( + energy_density + - np.sqrt(momentum_squared) + + 0.5 * mass * momentum_squared * density + ) + return np.divide( + internal_energy, + density, + out=np.full_like(energy_density, np.nan, dtype=float), + where=density > 0, + ) + + +def map_ion_temperatures_to_triangles( + edat, + ion_temperature_values, + genex_triangulation, + *, + scale=pyconst.elementary_charge, +): + """Map GENE-X ion temperatures directly onto EIRENE triangles.""" + mapped = {} + for species, temperature in ion_temperature_values.items(): + interpolator = LinearNDInterpolator( + genex_triangulation, + np.asarray(temperature).reshape(-1), + fill_value=0.0, + ) + mapped[f"Ti_{species}"] = ( + np.asarray(interpolator(edat.triangle_mesh.incenter)) * scale + ) + return mapped + + +def get_temperatures( + edat, + eirene_path, + ion_temperature_values=None, + genex_triangulation=None, + *, + sparse_temperature_handler=default_sparse_temperature_handler, + pseudo_temperature_handler=( + default_single_species_pseudo_temperature_handler + ), + sparse_threshold=0.5, +): + """Return explicit temperature arrays on the EIRENE triangle mesh.""" + eirene_path = Path(eirene_path) + edat.read_ft46(eirene_path / "fort.46") + triangle_points = edat.triangle_mesh.incenter + temperatures = {} + + for key, (particle_class, labels_key, prefix, pseudo) in ( + TEMPERATURE_CLASS_INFO.items() + ): + density_block = edat.fort46["pden" + key] + raw_temperatures = [] + labels = [label.strip() for label in edat.fort46[labels_key]] + + for index, species in enumerate(labels): + density = density_block[:, index] + momentum_squared = sum( + edat.fort46[component + "den" + key][:, index] ** 2 + for component in ("vx", "vy", "vz") + ) + raw = _temperature_from_moments( + edat.fort46["eden" + key][:, index], + density, + momentum_squared, + edat.masses[particle_class][index], + ) + raw_temperatures.append(raw) + handled = sparse_temperature_handler( + raw, + density, + triangle_points, + threshold=sparse_threshold, + ) + if handled is not None: + temperatures[f"{prefix}_{species}"] = handled + + # The default aggregation is intentionally limited to one physical + # species per particle class. Multi-species runs must inject a policy. + if raw_temperatures: + pseudo_raw, pseudo_density = pseudo_temperature_handler( + raw_temperatures, + density_block, + particle_class=particle_class, + species_labels=labels, + ) + handled = sparse_temperature_handler( + pseudo_raw, + pseudo_density, + triangle_points, + threshold=sparse_threshold, + ) + if handled is not None: + temperatures[f"{prefix}_{pseudo}"] = handled + + if ion_temperature_values is not None: + if genex_triangulation is None: + raise ValueError( + "genex_triangulation is required with ion temperatures" + ) + temperatures.update( + map_ion_temperatures_to_triangles( + edat, ion_temperature_values, genex_triangulation + ) + ) + + return temperatures + +def prepare_fort31(edat, genex_data, eorder, iorder): + """Fill fort31 dictionary with gene-x data""" + # vExB = ExB_velocity() see analyze_moments.py + upar = dict_to_array(genex_data["u_par"], iorder, edat.fort31["ua"].shape) + nions = len(iorder) + eorder = [eorder] if not isinstance(eorder, list) else eorder + if nions>1: + upol = upar * edat.fort31["bb"][:,:,0][:, :, None] + else: + upol = upar * edat.fort31["bb"][:,:,0] + + urad = dict_to_array(genex_data["u_rad"], iorder, edat.fort31["ua"].shape) + edat.fort31["na"] = dict_to_array(genex_data["n"], iorder, edat.fort31["na"].shape) + edat.fort31["up"] = upol + edat.fort31["vv"] = urad + edat.fort31["ww"] = dict_to_array(genex_data["u_phi"], iorder, edat.fort31["ww"].shape) + edat.fort31["te"] = dict_to_array(genex_data["Ttot"], eorder, + edat.fort31["te"].shape) * pyconst.elementary_charge + edat.fort31["ti"] = dict_to_array(genex_data["Ttot"], iorder, + edat.fort31["ti"].shape) * pyconst.elementary_charge + edat.fort31["ua"] = upar + # pitch angle - constant in time + edat.fort31["fnax"] = upol * dict_to_array(genex_data["fnax"], iorder, edat.fort31["fnax"].shape) + edat.fort31["fnay"] = urad * dict_to_array(genex_data["fnay"], iorder, edat.fort31["fnay"].shape) + edat.fort31["uadia"] = np.zeros((edat.fort31["uadia"].shape)) + edat.fort31["vadia"] = np.zeros((edat.fort31["vadia"].shape)) + edat.fort31["po"] = dict_to_array(genex_data["es_pot"], None) + + # pressure and heat fluxes only used for eirene output/graphics + edat.fort31["pr"] = dict_to_array(genex_data["pr"], None) + qepar = dict_to_array(genex_data["Q_par"], eorder, edat.fort31["fhex"].shape) + qipar = dict_to_array(genex_data["Q_par"], iorder) + if nions>1: + qipar = np.mean(qipar,axis=2) + edat.fort31["fhix"] = qipar * edat.fort31["bb"][:,:,0] # Poloidal ion heat flux + # Radial ion heat flux - + edat.fort31["fhex"] = qepar * edat.fort31["bb"][:,:,0] # Poloidal electron heat flux + # Radial electron heat flux + +"""Make sure array is correct shape for fort.31""" +def dict_to_array(dict_in, order, dim=None): + if not order: + return next(iter(dict_in.values())) + num_keys = len(order) + nx,ny = dict_in[order[0]].shape + arr = np.zeros((nx,ny,num_keys)) + for i,key in enumerate(order): + arr[:,:,i] = dict_in[key] + arr = np.squeeze(arr) + if dim and dim != arr.shape: + raise ValueError( + f"Dimensions of new fort.31 field {arr.shape} don't match original: {dim}") + return arr + +"""Wrapper for running Eirene""" +def run_eirene(Eirene_time, eirene_path, command="eirobjx", solpstop=""): + output_file = eirene_path / Path("run.log") + try: + with open(output_file, "w") as outfile: + env = os.environ.copy() + env["SOLPSTOP"] = solpstop + proc = subprocess.Popen([command], stdout=outfile, + stderr=subprocess.STDOUT, + text=True, cwd=eirene_path, + preexec_fn=os.setsid) + try: + proc.wait(timeout=Eirene_time) + + except subprocess.TimeoutExpired: + print(f"⏱️ {command} exceeded {Eirene_time}s — killing process group") + + # Kill entire process group + if proc.pid: + os.killpg(proc.pid, signal.SIGTERM) + else: + print("⚠️ Invalid PID, skipping killpg") + + # Optional: escalate if needed + try: + proc.wait(timeout=10) + except subprocess.TimeoutExpired: + if proc.pid: + print("⚠️ Force killing EIRENE") + os.killpg(proc.pid, signal.SIGKILL) + else: + print("⚠️ Invalid PID, skipping killpg") + + with open(output_file, "a") as outfile: + outfile.write(f"\n--- TIMEOUT after {Eirene_time}s ---\n") + + return status.TIMEOUT + if proc.returncode != 0: + print(f"❌{command} failed with return code {proc.returncode}") + return status.ERROR + except FileNotFoundError: + print(f"⚠️ Error: {command} command not found. Make sure it’s in your PATH.") + return status.ERROR + except Exception as e: + print(f"⚠️ Unexpected error running {command}: {e}") + return status.ERROR + return status.SUCCESS diff --git a/neutral_coupling/genex_coupling/genex_eirene_coupling.py b/neutral_coupling/genex_coupling/genex_eirene_coupling.py new file mode 100644 index 0000000..3a96377 --- /dev/null +++ b/neutral_coupling/genex_coupling/genex_eirene_coupling.py @@ -0,0 +1,521 @@ + +import psutil +from pathlib import Path +from collections import defaultdict +from .interpolate import (interpolate_all_sources, interpolate_source, interp_moments, + build_triangulation) +from .eirene_interface import (eirene_interface, run_eirene, prepare_fort31, + get_temperatures, status) +from neutral_coupling.common.temperature_mapping_utils import ( + default_single_species_pseudo_temperature_handler, + default_sparse_temperature_handler, +) +from . import genex_interface +from neutral_coupling.common import source_post_processor as SPP +from .write_netcdf import write_sources_nc +from os import (killpg, replace) +from signal import SIGTERM +from time import (sleep, perf_counter) +from types import SimpleNamespace +import numpy as np +import dask +import shutil +import argparse +import re +import faulthandler +import scipy.constants as pyconst + +default_eirene_path = Path("/pscratch/sd/j/jonroelt/tcv_genex_coupling/coupled_run/") +default_genex_path = Path("/pscratch/sd/j/jonroelt/source_testing/3D_source/branch_all_source_file_params/") +default_stop = Path("/global/cfs/cdirs/m2116/solps-iter") + +def main(args, deps=None): + faulthandler.enable(all_threads=True) + if deps is None: + deps = SimpleNamespace( + run_eirene=run_eirene, + write_nc=write_sources_nc, + killpg=killpg, + sleep=sleep, + replace=replace, + pid_exists=psutil.pid_exists, + collision_mappers=None, + sparse_temperature_handler=default_sparse_temperature_handler, + pseudo_temperature_handler=( + default_single_species_pseudo_temperature_handler + ), + ) + """ + Main driver for GENE-X/Eirene coupling. + It is meant to run simultaneously with a GENE-X run to include + Eirene neutrals. + + args - command line arguments. Run with --help to print or see at the + bottom of this file + + deps - Functional dependencies, primarily to allow replacements during + testing. However, several of special note allowing change in + functionality, are: + collision_mappers - How to map Eirene sources to the different + species' temperatures. If none is selected, a default for a pure + D+ simulation is selected. + sparse_temperature_handler - How to handle cells where the + temperature is 0 for groupling sources by temperature. Default + is for a case with pure D+. + pseudo_temperature_handler - How to handle the temperature + of pseudo species. Default is for a case with pure D+. + """ + dask.config.set(scheduler="synchronous") + eirene_path = Path(args.eirene_path) + genex_path = Path(args.genex_path) + # Load static in time data + edat, b2dat, pol_mask, rad_mask = eirene_interface(eirene_path, eirene_path) + grid, equi, params, norm, r_all, z_all, compute = genex_interface.wait_for_genex_init(genex_path) + params = normalize_genex_params(params) + genex_species = genex_interface.get_genex_species(params) + genex_electrons = get_genex_electron_name(genex_species) + check_species_consistency(edat.species_names["bulk_ions"], genex_species) + grid_r = np.asarray(r_all*norm["R0"]) + # TODO: Need to change this negative to function of grid._flipped_z and equi._flipped_Z + grid_z = np.asarray(z_all*norm["R0"]) + if params["params_time_loop"]["start_from_checkpoint"]: + index = next_eirene_index(eirene_path, args.filepattern) + else: + index = 0 + MAX_TIMEOUTS = args.MAX_TIMEOUTS + if args.genex_time_index_override: + time_index = 0 + ntau = 40 + else: + time_index = -1 + last_tau = -1 + # Precompute triangulation + tri = build_triangulation(grid_r[compute], grid_z[compute]) + timeout = 600 + last_tau_advance = perf_counter() + # Main loop - runs for duration of GENE-X + while deps.pid_exists(args.pid): + genex_fields, tau = genex_interface.load_latest_genex_fields( + genex_path, genex_species, grid, equi, params, norm, + time_index, timeout, + read_mode=getattr(args, "genex_read_mode", "averaged"), + read_attempts=getattr(args, "genex_read_attempts", 6), + retry_delay=getattr(args, "genex_retry_delay", 0.5), + retry_max_delay=getattr(args, "genex_retry_max_delay", 10.0), + ) + + timeout = 300 + if (tau <= last_tau): + if (perf_counter()-last_tau_advance > timeout*3): + raise RuntimeError(f"GENE-X does not appear to be advancing." + f"Diagnostics have been at t={tau} for more" + f"than {timeout*3} seconds.") + deps.sleep(5) + continue + unnormalize_all(genex_fields) + genex_fields_2D = genex_fields + ion_temperature_values = {} + if not args.SumTemp: + # Prepare GENE-X ion temperatures for use as source temperature + ion_temperature_values = prepare_genex_ion_temperatures( + genex_fields_2D, + genex_species, + grid_r, + grid_z, + compute, + deps.sparse_temperature_handler, + ) + interpolated = interpolate_all_moments(b2dat.gmtry, tri, + genex_fields_2D, pol_mask, + rad_mask) + del genex_fields_2D, genex_fields + prepare_fort31(edat, interpolated, genex_electrons, + edat.species_names["bulk_ions"]) + edat.write_ft31(eirene_path / Path("fort.31")) + + print(f"[{index}] Running EIRENE", flush=True) + num_timeouts = 0 + eirene_time = args.eirene_time + while num_timeouts exactly 3 chars after "fort." + # fort.4? -> 2 chars starting with 4 + # fort.1? -> 2 chars starting with 1 + patterns = [ + "fort.???", + "fort.4?", + "fort.1?", + ] + + shutil.copy(Path(eirene_path) / Path("fort.31"), dest_dir) + for pattern in patterns: + for file_path in Path(eirene_path).glob(pattern): + if file_path.is_file(): + shutil.move(str(file_path), dest_dir / file_path.name) + +def normalize_source_filepattern(filepattern): + """Return source file pattern without trailing index separators.""" + return str(filepattern).rstrip("_") + + +def source_filename(filepattern, index): + """Return the GENE-X source filename for a base pattern and index.""" + return f"{normalize_source_filepattern(filepattern)}_{index:06d}.nc" + + +def next_eirene_index(eirene_path, filepattern): + """ + Scan files of the form: + eirene_path / f"{filepattern}_{index:06d}.nc" + + Returns: + max_index + 1 (or 0 if no matching files exist) + """ + + eirene_path = Path(eirene_path) + + filepattern = normalize_source_filepattern(filepattern) + + # match: filepattern_000123.nc + regex = re.compile(rf"^{re.escape(filepattern)}_(\d{{6}})\.nc$") + + max_index = -1 + + for f in eirene_path.glob(f"{filepattern}_*.nc"): + m = regex.match(f.name) + if not m: + continue + idx = int(m.group(1)) + if idx > max_index: + max_index = idx + + return max_index + 1 + +def cli(): + """Run the GENE-X–EIRENE coupling command.""" + parser = argparse.ArgumentParser(prog="genex_eirene_coupling", description="Couple Gene-X and Eirene throught I/O and interpolate onto the other's grid") + parser.add_argument("--pid", type=int, help="Gene-X Process ID") + parser.add_argument("--SumTemp", type=bool, default=True, + help="Sums sources over collisions if true") + parser.add_argument("--filepattern", type=str, default="./input_sources", + help="File path and name (without extension) of " + "source file expected by GENE-X") + parser.add_argument("--eirene_command", type=str, default="eirobjx", + help="Command to run in as neutral code. Primarly for " + "use in testing.") + parser.add_argument("--genex_path", type=str, default=default_genex_path, + help="Path to GENE-X run directory") + parser.add_argument("--eirene_path", type=str, default=default_eirene_path, + help="Path to Eirene run directory") + parser.add_argument("--MAX_TIMEOUTS", type=int, default=1, + help="Maximum number of Eirene timeouts before GENE-X " + "simulation is killed") + parser.add_argument("--eirene_time", type=int, default=200, + help="Number of seconds to allow Eirene to run.") + parser.add_argument("--solpstop", type=str, default=default_stop, + help="Path to top of solps directory tree as expected " + "by Eirene. For reaction paths.") + parser.add_argument("--genex_time_index_override", type=bool, default=False, + help="Internal/testing only. Overrides GENE-X time selection. " + "Default (False) selects latest time slice. " + "Changing this alters coupling semantics and should " + "NOT be used in production runs.") + parser.add_argument( + "--genex-read-mode", choices=("averaged", "full"), default="averaged", + help="Materialize toroidally averaged fields (default) or eagerly " + "load the selected full 3-D timestep before averaging.", + ) + parser.add_argument("--genex-read-attempts", type=int, default=6, + help="Maximum fresh-file attempts after HDF errors.") + parser.add_argument("--genex-retry-delay", type=float, default=0.5, + help="Initial HDF retry delay in seconds.") + parser.add_argument("--genex-retry-max-delay", type=float, default=10.0, + help="Maximum HDF retry delay in seconds.") + args = parser.parse_args() + main(args) + + +if __name__ == "__main__": + cli() diff --git a/neutral_coupling/genex_coupling/genex_interface.py b/neutral_coupling/genex_coupling/genex_interface.py new file mode 100644 index 0000000..def8ee1 --- /dev/null +++ b/neutral_coupling/genex_coupling/genex_interface.py @@ -0,0 +1,427 @@ +from collections import defaultdict +from pathlib import Path +import random +import numpy as np +import time +import xarray as xr +import dask +from torx.specializations.genex import ( + initialize_genex_from_filepath, + load_snaps_genex, +) +from torx.fileio import filepath_resolver +from torx.measure import ( + parallel_temperature, + perpendicular_temperature, + velocities_m, + total_pressure, + electrostatic_ExB_heat_flux, + electric_field +) + +def wait_for_genex_init(genex_path, timeout=300, poll=3): + """Attempt to read GENE-X initialization files. Attempts repeatly over + a period of time, in case they are not there to begin with + """ + import time + t0 = time.time() + last_err = None + + while True: + try: + grid, equi, params, norm = initialize_genex_from_filepath(genex_path) + # minimal sanity checks + assert hasattr(grid, "r_u") and hasattr(grid, "z_u") + genex_path = Path(genex_path) + r_all, z_all, not_compute = get_grid_with_ghost_filler(genex_path) + return grid, equi, params, norm, r_all, z_all, not_compute + except Exception as e: + last_err = e + + if time.time() - t0 > timeout: + raise TimeoutError(f"GENE-X init not ready: {last_err}") + + time.sleep(poll) + +def get_grid_with_ghost_filler(directory_path): + grid_group = xr.open_dataset( + filepath_resolver(directory_path, "mesh.nc"), + group = "RZ_grid" + ) + + if("x" in grid_group): + R_str = "x" + Z_str = "y" + else: + R_str = "R" + Z_str = "Z" + + if("dim_RZ_grid_phi" in grid_group[R_str].dims): + phi_string = "dim_RZ_grid_phi" + elif("dim_phi" in grid_group[R_str].dims): + phi_string = "dim_phi" + else: + raise NotImplementedError( + "Expected phi dimension 'dim_phi' or 'dim_RZ_grid_phi'." + ) + + not_ghost = grid_group["not_ghost"].isel({phi_string: 0}) + not_filler = grid_group["not_filler"].isel({phi_string: 0}) + + compute = (not_ghost.astype(bool)) & (not_filler.astype(bool)) + + x_unstructured = grid_group[R_str].isel({phi_string: 0}) + y_unstructured = grid_group[Z_str].isel({phi_string: 0}) + + return x_unstructured, y_unstructured, compute + +def get_genex_species(params): + names = params['params_species']['names'] + charges = params['params_species']['charges'] + + all_species = [] + for idx, sp in enumerate(names): + if len(sp.strip())>0: + all_species.append(species(sp.strip(), charges[idx])) + + return all_species + +class species: + def __init__(self, name, charge): + self.name = name + self.charge = charge + self.is_electron = charge<0 + +def load_latest_genex_fields(gpath, all_spec, grid, equi, params, norm, + time_index, timeout, read_mode="averaged", + read_attempts=6, retry_delay=0.5, + retry_max_delay=10.0): + """ + Load and toroidally average the latest GENE-X data. + + A complete attempt includes opening the diagnostic, constructing derived + quantities, and materializing the averaged result. Retrying this whole + operation is important: an HDF failure can leave lazy arrays holding stale + file handles which must not be reused. + """ + if read_mode not in {"averaged", "full"}: + raise ValueError( + f"Unknown GENE-X read mode {read_mode!r}; expected 'averaged' " + "or 'full'" + ) + if read_attempts < 1: + raise ValueError("read_attempts must be at least one") + if retry_delay < 0 or retry_max_delay < 0: + raise ValueError("GENE-X retry delays cannot be negative") + + delay = retry_delay + last_error = None + for attempt in range(1, read_attempts + 1): + try: + return _load_latest_genex_fields_once( + gpath, all_spec, grid, equi, params, norm, time_index, + timeout, read_mode, + ) + except (RuntimeError, OSError, ValueError) as error: + if not is_transient_genex_read_error(error): + raise + last_error = error + if attempt == read_attempts: + break + sleep_for = min(delay, retry_max_delay) + if sleep_for > 0: + sleep_for *= random.uniform(0.8, 1.2) + print( + f"Transient diagnostic error during GENE-X {read_mode} " + f"read (attempt {attempt}/{read_attempts}); reopening after " + f"{sleep_for:.2f} s: {error}", + flush=True, + ) + time.sleep(sleep_for) + delay = min(max(delay * 2, retry_delay), retry_max_delay) + + raise RuntimeError( + f"GENE-X {read_mode} read failed after {read_attempts} attempts due " + f"to repeated transient diagnostic errors: {last_error}" + ) from last_error + + +def _load_latest_genex_fields_once(gpath, all_spec, grid, equi, params, norm, + time_index, timeout, read_mode): + """Perform one fresh GENE-X open/derive/average/materialize attempt.""" + opened = [] + with xr.set_options(file_cache_maxsize=1): + spec = [] + electrons = [] + ions = [] + for s in all_spec: + spec.append(s.name) + if s.is_electron: + electrons.append(s.name) + else: + ions.append(s.name) + if (len(ions)>1): + raise ValueError("Torx library functions not generalized to 2+ ion species") + if (len(electrons)>1): + raise ValueError("Multiple assumed electrons (charge<0) given") + + NO_SPECIES = "N/A" + EXPECTED_FIELDS = {"es_pot", "n", "u_par", "E_par", "E_perp", "pr", + "Q_par", "Q_perp", "Ttot", "u_phi", "u_rad", "q_es", "fnax", "fnay" + } + VALID_SPECIES = set(spec) | {NO_SPECIES} + out = defaultdict(dict) + + def set_field(field, species, value): + if field not in EXPECTED_FIELDS: + raise KeyError(f"Unknown field '{field}'") + if species not in VALID_SPECIES: + raise KeyError(f"Invalid Species {species}. Allowed: {VALID_SPECIES}") + out[field][species] = value + + def get_field(field, species): + if field not in out: + raise KeyError(f"Field '{field}' not initialized") + if species not in out[field]: + raise KeyError(f"Species '{species}' missing for field '{field}'") + return out[field][species] + + def load_field(field_name, species, norm_value): + da = load_snaps_genex(gpath, species, field_name).isel({"tau": time_index}) + da.attrs["norm"] = norm_value + opened.append(da) + if read_mode == "full": + da.load() + if species is None: + set_field(field_name, NO_SPECIES, da) + else: + set_field(field_name, species, da) + return da + + tau_arr = wait_until_genex_stable( + gpath, + spec, + check_interval=0.5, + stable_time=2.0, + timeout=timeout, + ) + stable_idx = tau_arr.size - 1 + if time_index < 0: + time_index = stable_idx + elif stable_idx < time_index: + raise ValueError(f"time_index {time_index} not less than or equal " + f"to last stable index found ({stable_idx})") + + try: + load_field("es_pot", None, (norm.Te0 / norm.elementary_charge).to("V")) + efield = electric_field(grid, get_field("es_pot", NO_SPECIES)) + + radial_vExB = velocities_m.ExB_velocity(efield, grid=grid, equi=equi, + norm=norm, component="radial") + + for s in spec: + n = load_field("n", s, norm.n0) + # Density validation is part of the protected transaction. + n.load() + _validate_loaded_density(n, s) + set_field("n", s, n.where(n > 0)) + load_field("u_par", s, norm.c_s0) + # Check that these normalization temps are correct + load_field("E_par", s, norm.Te0 * norm.n0) + load_field("E_perp", s, norm.Te0 * norm.n0) + load_field("Q_par", s, norm.Ti0 * norm.n0 * norm.c_s0) + load_field("Q_perp", s, norm.Ti0 * norm.n0 * norm.c_s0) + set_field("Ttot",s, calculate_temperatures(params, norm, s, + get_field("n",s), get_field("u_par",s), + get_field("E_par",s), get_field("E_perp",s))[0]) + + upar = grid.vector_to_matrix(get_field("u_par",s)) + uvec = velocities_m.parallel_ion_velocity_vector(grid, equi, upar) + radial_vDia = velocities_m.diamagnetic_velocity(get_field("Ttot", s), + grid=grid, equi=equi, + norm=norm, spec=s, + component="radial") + set_field("u_phi", s, grid.matrix_to_vector(uvec.sel(vector='ePhi'))) + + target_norm = norm.c_s0.to("m/s") + exb_norm = radial_vExB.attrs["norm"].to("m/s") + dia_norm = radial_vDia.attrs["norm"].to("m/s") + u_rad = ( + radial_vExB * (exb_norm / target_norm).magnitude + + radial_vDia * (dia_norm / target_norm).magnitude + ) + u_rad.attrs["norm"] = target_norm + set_field("u_rad", s, u_rad) + + set_field("q_es", s, electrostatic_ExB_heat_flux(grid, equi, norm, + get_field("es_pot", NO_SPECIES), + get_field("E_par",s), + get_field("E_perp",s))) + set_field("fnay", s, get_field("n", s)) + set_field("fnax", s, get_field("n", s)) + set_field("pr", NO_SPECIES, total_pressure(get_field("n",electrons[0]), + get_field("Ttot", electrons[0]), + get_field("Ttot", ions[0]), norm)) + + averaged = materialize_fields(toroidal_avg(out)) + return averaged, tau_arr[time_index] + finally: + for da in opened: + close = getattr(da, "close", None) + if close is not None: + close() + +def calculate_temperatures(params, norm, spec, n, u_par, E_par, E_perp): + n.attrs["norm"] = norm.n0 + u_par.attrs["norm"] = norm.c_s0 + E_par.attrs["norm"] = norm.Te0 * norm.n0 + Tpar = parallel_temperature(params, norm, n, E_par, u_par, spec) + Tperp = perpendicular_temperature(params, norm, n, E_perp) + Ttot = (Tpar + 2*Tperp)/3 + Ttot.attrs["norm"] = Tpar.attrs["norm"] + return Ttot, Tpar, Tperp + +# Torx might have one implemented +def toroidal_avg(genex_out): + out = defaultdict(dict) + # Toroidal average + for key in genex_out.keys(): + for s in genex_out[key].keys(): + out[key][s] = genex_out[key][s].mean(dim="phi", keep_attrs=True) + return out + + +def materialize_fields(genex_out): + """Compute a nested field dictionary once and preserve its structure.""" + keys = [] + values = [] + for field, field_block in genex_out.items(): + for species_name, value in field_block.items(): + keys.append((field, species_name)) + values.append(value) + + computed = dask.compute(*values) + out = defaultdict(dict) + for (field, species_name), value in zip(keys, computed): + out[field][species_name] = value + return out + + +def is_hdf_error(error): + message = str(error).lower() + return "hdf error" in message or "netcdf: hdf" in message + +def is_transient_genex_read_error(error): + """Identify failures caused by reading diagnostics during a write.""" + if is_hdf_error(error): + return True + return ( + isinstance(error, ValueError) + and "cannot handle size zero dimensions" in str(error).lower() + ) + +def unnormalize(var): + return var*var.norm + +def get_mom_paths(genex_path): + paths = [] + for d in genex_path.iterdir(): + f = d / "mom_2d.nc" + if f.is_file(): + paths.append(f) + paths.sort() + + if paths: + return paths + single = genex_path / "mom_2d.nc" + return [single] if single.exists() else [] + +def get_tau_for_vars(genex_path, species): + vars_to_check = ["n", "Q_perp"] + + taus = [] + for s in species: + for var in vars_to_check: + try: + da = load_snaps_genex(genex_path, s, var) + tau = da.coords["tau"].values + del da + taus.append(tau) + except Exception: + return None # mid-write or unavailable + + # consistency check + ref = taus[0] + for t in taus[1:]: + if len(t) != len(ref) or (t != ref).any(): + return None + + return ref + +def wait_until_genex_stable( + genex_path, + species_list, + check_interval=0.5, + stable_time=2.0, + timeout=300.0, +): + """Wait until mom_2D file is stable so it can be opened cleanly""" + start = time.time() + + last_tau = None + stable_start = None + + while True: + if time.time() - start > timeout: + raise RuntimeError("GENE-X did not stabilize") + paths = get_mom_paths(genex_path) + if not paths: + time.sleep(check_interval) + continue + tau = get_tau_for_vars(genex_path, species_list) + if tau is None: + stable_start = None + time.sleep(check_interval) + continue + if tau.size < 2: + time.sleep(check_interval) + continue + if last_tau is not None: + if tau.size != last_tau.size: + stable_start = None + elif last_tau is not None and np.allclose(tau, last_tau, atol=1e-10): + if stable_start is None: + stable_start = time.time() + elif time.time() - stable_start >= stable_time: + return tau # stable and consistent + else: + stable_start = None + + last_tau = tau + time.sleep(check_interval) + +def retry_compute(fn, attempts=3, delay=0.5): + for _ in range(attempts): + try: + return fn() + except RuntimeError as e: + if "HDF error" in str(e): + time.sleep(delay) + continue + raise + raise RuntimeError("Repeated HDF errors") + +def _validate_loaded_density(density, species): + values = np.asarray(density) + if values.size == 0: + raise ValueError(f"Empty density field loaded for species {species}") + if not np.isfinite(values).any(): + raise ValueError( + f"Density field loaded for species {species} contains no finite " + "values" + ) + if not np.any(values > 0): + raise ValueError( + f"Density field loaded for species {species} contains no positive " + "values" + ) diff --git a/neutral_coupling/genex_coupling/interpolate.py b/neutral_coupling/genex_coupling/interpolate.py new file mode 100644 index 0000000..6a78b2d --- /dev/null +++ b/neutral_coupling/genex_coupling/interpolate.py @@ -0,0 +1,64 @@ +from scipy.interpolate import (griddata, LinearNDInterpolator) +from scipy.spatial import Delaunay +from collections import defaultdict +import numpy as np +import warnings + +def interpolate_all_sources(tria, source_dict, grid_r, grid_z, method="linear", + fill_mode="constant", fill_value=0.0): + out = defaultdict(lambda: defaultdict(lambda: defaultdict(dict))) + for mom, mom_block in source_dict.items(): + for species, species_block in mom_block.items(): + for source, value in species_block.items(): + out[mom][species][source] = interpolate_source(tria, value, + grid_r, grid_z, method=method, fill_mode=fill_mode, + fill_value=fill_value).reshape(1,len(grid_r)) + return out + +# TODO add better out of bounds value/check +def interpolate_source(tria, source, grid_r, grid_z, method, fill_mode, + fill_value): + interp_source = griddata(tria.incenter, source, (grid_r, grid_z), + method=method) + # Create shapely.MultiPolygon + # Check if points of grid_r, grid_z are contained within polygon + # 0 out points outside of domain or something else special + # This is important for something like the hl2a baffling + if (fill_mode == "constant"): + interp_source[np.isnan(interp_source)] = fill_value + elif (fill_mode == "nearest"): + pass + + return interp_source + +def build_triangulation(r, z): + points = np.column_stack([r.ravel(), z.ravel()]) + return Delaunay(points) + +# There are 3 interpolation routines in torx +# TODO add better out of bounds value/check +def interp_moments(gmtry, tri, field, ind): + VALID_INDS = { + (0, 2), + (2, 3), + (0, 1, 2, 3), + } + if isinstance(ind, slice): + ind_tuple = tuple(range(*ind.indices(4))) + else: + ind_tuple = tuple(ind) + if ind_tuple not in VALID_INDS: + warnings.warn( + f"interp_moments received non-standard ind={ind_tuple}. " + "This is geometrically valid but not used in standard physics.", + UserWarning, + stacklevel=2, + ) + r = np.mean(gmtry["crx"][:,:,ind],2) + z = np.mean(gmtry["cry"][:,:,ind],2) + # Maybe RBF interpolator? + interp = LinearNDInterpolator(tri, field.ravel()) + xi = np.column_stack([r.ravel(), z.ravel()]) + interp_data = interp(xi).reshape(r.shape) + interp_data[np.isnan(interp_data)] = 0 + return interp_data diff --git a/neutral_coupling/genex_coupling/write_netcdf.py b/neutral_coupling/genex_coupling/write_netcdf.py new file mode 100644 index 0000000..810f1d6 --- /dev/null +++ b/neutral_coupling/genex_coupling/write_netcdf.py @@ -0,0 +1,118 @@ +from netCDF4 import Dataset +import numpy as np + +def write_sources_nc(filename, sources, dim_RZ, dim_phi=1, + temperature_values=None, + write_temperature=False): + """ + Write sources to NetCDF with structure: + + temperature_/ + attr: temp_id + temperature (optional) + / + + + Parameters + ---------- + filename : str + Output NetCDF filename + + sources : dict + sources[moment][species][temperature] -> ndarray + + temperature_values : dict, optional + temperature_values[temp_key] -> temperature value/array + + write_temperature : bool + Whether to write the temperature variable + """ + + moments = list(sources.keys()) + species = sorted({ + sp + for mom_dict in sources.values() + for sp in mom_dict.keys() + }) + + # collect temperature keys + temps = list(dict.fromkeys( + t + for m in sources + for sp in sources[m] + for t in sources[m][sp] + )) + + with Dataset(filename, "w") as nc: + + # global dimensions + nc.createDimension("dim_RZ", dim_RZ) + nc.createDimension("dim_phi", dim_phi) + + for i, temp in enumerate(temps): + + # group name + grp_name = f"temperature_{temp if temp is not None else 'implicit'}" + temp_grp = nc.createGroup(grp_name) + + # ALWAYS write temp_id attribute + temp_grp.temperature_id = np.int32(i+1) + + # optional temperature variable + if write_temperature and temp is not None and temperature_values is not None: + + temp_var = temp_grp.createVariable("temperature", "f8", + ("dim_phi", "dim_RZ")) + val = temperature_values[temp] + + # Normalize shape + if np.isscalar(val): + arr = np.full((dim_phi, dim_RZ), val, dtype=np.float64) + + else: + arr = np.asarray(val) + + if arr.shape == (dim_RZ, dim_phi): + arr = arr.T + + elif arr.shape == (dim_phi, dim_RZ): + pass # already correct + + else: + raise ValueError( + f"temperature_values[{temp}] has invalid shape {arr.shape}, " + f"expected scalar, ({dim_RZ}, {dim_phi}), or ({dim_phi}, {dim_RZ})" + ) + + temp_var[:] = arr + + # species groups + for sp in species: + + sp_grp = temp_grp.createGroup(f"{sp}") + + for mom in moments: + + temp_dict = sources[mom].get(sp, {}) + + if temp not in temp_dict: + continue + + data = temp_dict[temp] + + var = sp_grp.createVariable( + f"{mom}", + "f8", + ("dim_phi", "dim_RZ"), + ) + + if data.shape == (dim_RZ, dim_phi): + var[:] = data.T + + elif data.shape == (dim_phi, dim_RZ): + var[:] = data + else: + raise ValueError( + f"mom[{mom}]/species[{sp}] has invalid shape {data.shape}, " + f"expected ({dim_RZ}, {dim_phi}) or ({dim_phi}, {dim_RZ})" + ) diff --git a/neutral_coupling/gkeyll_coupling/README.md b/neutral_coupling/gkeyll_coupling/README.md new file mode 100644 index 0000000..3da502b --- /dev/null +++ b/neutral_coupling/gkeyll_coupling/README.md @@ -0,0 +1,25 @@ +# Breakdown of Gkeyll Coupling module + +Within the neutral_coupling/gkeyll_coupling folder are three subfolders: + + 1. geometry: Contains files used to generate mappings to interpolate data between Gkeyll and EIRENE + + 2. io: Contains files used to pass plasma data from Gkeyll to EIRENE and neutral/plasma source data from EIRENE to Gkeyll + + 3. examples: Contains some example uses of the files in geometry and io + +# Relevant Files for users: + + 1. Geometry generation: examples/gkeyll_geom_example.py is an example script that looks similar to the geometry part of a Gkeyll (https://github.com/ammarhakim/gkeyll) input file, which defines the Gkeyll grid. This file uses the geometry module to generate an interpolation mapping between Gkeyll and Eirene grids. + + 2. Plotting: examples/interpolation_example.py is an example of how to use the io module and the common module to make plots of some Gkeyll and Eirene data. To use this, you must first generate an interpolation mapping. + + 3. Coupling the codes: + + - examples/coupling_script.sh is an example slurm submission script that runs both codes and data processing steps in between. + + - examples/eirene_submission_script is called by coupling_script.sh and runs eirene + + - io/prep_gkeyll_data.py is called by coupling_script.sh. It processes the Gkeyll output and prepares the eirene input data + + - io/prep_eirene_data.py is called by coupling_script.sh. It processes the Eirene output and prepares the Gkeyll input data diff --git a/neutral_coupling/gkeyll_coupling/__init__.py b/neutral_coupling/gkeyll_coupling/__init__.py new file mode 100644 index 0000000..ab98a01 --- /dev/null +++ b/neutral_coupling/gkeyll_coupling/__init__.py @@ -0,0 +1 @@ +"""Gkeyll–EIRENE coupling implementation.""" diff --git a/neutral_coupling/gkeyll_coupling/examples/__init__.py b/neutral_coupling/gkeyll_coupling/examples/__init__.py new file mode 100644 index 0000000..60c64ca --- /dev/null +++ b/neutral_coupling/gkeyll_coupling/examples/__init__.py @@ -0,0 +1 @@ +"""Gkeyll coupling examples.""" diff --git a/gkeyllCoupling/gkeyllExamples/config.yaml b/neutral_coupling/gkeyll_coupling/examples/config.yaml similarity index 96% rename from gkeyllCoupling/gkeyllExamples/config.yaml rename to neutral_coupling/gkeyll_coupling/examples/config.yaml index 30c532c..3849642 100644 --- a/gkeyllCoupling/gkeyllExamples/config.yaml +++ b/neutral_coupling/gkeyll_coupling/examples/config.yaml @@ -5,8 +5,6 @@ # DATA PATHS (absolute paths) # ============================================================================ paths: - # Project Roots - lib_path : '/pscratch/sd/a/akshukla/gkapp-main4/gkylsoft/GK-Neutral_coupling/' # Gkeyll simulation data gkeyll_data_path: '/pscratch/sd/a/akshukla/CuPlate4/' gkeyll_simulation_name: 'hstep26' diff --git a/gkeyllCoupling/gkeyllExamples/coupling_script.sh b/neutral_coupling/gkeyll_coupling/examples/coupling_script.sh similarity index 92% rename from gkeyllCoupling/gkeyllExamples/coupling_script.sh rename to neutral_coupling/gkeyll_coupling/examples/coupling_script.sh index 67b3a3f..a04cfe1 100644 --- a/gkeyllCoupling/gkeyllExamples/coupling_script.sh +++ b/neutral_coupling/gkeyll_coupling/examples/coupling_script.sh @@ -29,7 +29,6 @@ RUNDIR=$(pwd) SOLPSRUNDIR=$(pwd)/ -GKLIB_PATH= module load python/3.12 module load PrgEnv-gnu/8.6.0 @@ -68,7 +67,7 @@ while kill -0 $GKEYLL_PID 2> /dev/null; do echo "Detected new Gkeyll output frame ${frame}. Running post-processing..." # Run Python post-processing - python3 ${GKLIB_PATH}/gkeyllCoupling/gkeyllIO/PrepGkeyllData.py config.yaml + python3 -m neutral_coupling.gkeyll_coupling.io.prep_gkeyll_data config.yaml echo "Done setting up EIRENE inputs" @@ -88,7 +87,7 @@ while kill -0 $GKEYLL_PID 2> /dev/null; do echo "Done runnine EIRENE, Now converting eirene to Gkeyll input..." - python3 ${GKLIB_PATH}/gkeyllCoupling/gkeyllIO/PrepEireneData.py config.yaml + python3 -m neutral_coupling.gkeyll_coupling.io.prep_eirene_data config.yaml # Remove flags to avoid re-processing rm -f gkeyll_text_output/new_data_flag @@ -102,5 +101,3 @@ echo "Gkeyll has finished. Pipeline exiting." - - diff --git a/gkeyllCoupling/gkeyllExamples/eirene_submission_script b/neutral_coupling/gkeyll_coupling/examples/eirene_submission_script similarity index 100% rename from gkeyllCoupling/gkeyllExamples/eirene_submission_script rename to neutral_coupling/gkeyll_coupling/examples/eirene_submission_script diff --git a/gkeyllCoupling/gkeyllExamples/GkeyllGeomExample.py b/neutral_coupling/gkeyll_coupling/examples/gkeyll_geom_example.py similarity index 93% rename from gkeyllCoupling/gkeyllExamples/GkeyllGeomExample.py rename to neutral_coupling/gkeyll_coupling/examples/gkeyll_geom_example.py index 69430b3..661a139 100644 --- a/gkeyllCoupling/gkeyllExamples/GkeyllGeomExample.py +++ b/neutral_coupling/gkeyll_coupling/examples/gkeyll_geom_example.py @@ -1,6 +1,6 @@ -import gkeyllGeometry.gkeyllGeom as gkeyllGeom -import gkeyllGeometry.gkeyllEFIT as gkeyllEFIT +from neutral_coupling.gkeyll_coupling.geometry import gkeyll_geom as gkeyllGeom import numpy as np +from pathlib import Path def shaped_pfunc_lower_outer(s): p0 = np.array([5.488 - 0.6, -8.600]) @@ -195,7 +195,9 @@ def shaped_pfunc_lower_inner(s): #gg.write() #If loading from file we can do this: -gg = gkeyllGeom.gkeyllGeom('../gkeyllGeometry/stored_data/gkeyllGeometry.pkl') +gg = gkeyllGeom.gkeyllGeom( + str(Path(__file__).parents[1] / "geometry" / "stored_data" / "gkeyllGeometry.pkl") +) @@ -214,7 +216,7 @@ def shaped_pfunc_lower_inner(s): # print(i,j) # ptb[i,j] = gg.psitheta(R[i,j], Z[i,j]) # -#np.save("../gkeyllGeometry/stored_data/gkeyll_b2_coordmapping.npy", ptb) +# np.save("gkeyll_b2_coordmapping.npy", ptb) # R surfaces @@ -230,7 +232,7 @@ def shaped_pfunc_lower_inner(s): # print(i,j) # ptb[i,j] = gg.psitheta(R[i,j], Z[i,j]) # -#np.save("../gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_radialfaces.npy", ptb) +# np.save("gkeyll_b2_coordmapping_radialfaces.npy", ptb) # Z surfaces #import B2IO as b2 @@ -244,4 +246,4 @@ def shaped_pfunc_lower_inner(s): # for j in range(R.shape[1]): # print(i,j) # ptb[i,j] = gg.psitheta(R[i,j], Z[i,j]) -#np.save("../gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_parallelfaces.npy", ptb) +# np.save("gkeyll_b2_coordmapping_parallelfaces.npy", ptb) diff --git a/gkeyllCoupling/gkeyllExamples/InterpolationExample.py b/neutral_coupling/gkeyll_coupling/examples/interpolation_example.py similarity index 93% rename from gkeyllCoupling/gkeyllExamples/InterpolationExample.py rename to neutral_coupling/gkeyll_coupling/examples/interpolation_example.py index 25e79f4..a209129 100644 --- a/gkeyllCoupling/gkeyllExamples/InterpolationExample.py +++ b/neutral_coupling/gkeyll_coupling/examples/interpolation_example.py @@ -1,10 +1,10 @@ import numpy as np -import gkeyllIO +from neutral_coupling.gkeyll_coupling.io import gkeyll_io as gkeyllIO import matplotlib.pyplot as plt import matplotlib as mpl from mpl_toolkits.axes_grid1 import make_axes_locatable -import B2IO as b2 -import eireneIO +from neutral_coupling.common import b2_io as b2 +from neutral_coupling.common import eirene_io as eireneIO import sys frame = int(sys.argv[1]) diff --git a/neutral_coupling/gkeyll_coupling/geometry/__init__.py b/neutral_coupling/gkeyll_coupling/geometry/__init__.py new file mode 100644 index 0000000..787c6c0 --- /dev/null +++ b/neutral_coupling/gkeyll_coupling/geometry/__init__.py @@ -0,0 +1 @@ +"""Gkeyll geometry and tracing tools.""" diff --git a/gkeyllCoupling/gkeyllGeometry/gkeyllEFIT.py b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_efit.py similarity index 97% rename from gkeyllCoupling/gkeyllGeometry/gkeyllEFIT.py rename to neutral_coupling/gkeyll_coupling/geometry/gkeyll_efit.py index 9b2fd34..c61609d 100644 --- a/gkeyllCoupling/gkeyllGeometry/gkeyllEFIT.py +++ b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_efit.py @@ -1,20 +1,9 @@ # coding: utf-8 import numpy as np import postgkyl as pg -import os import math -import sys import re -import scipy.interpolate -from scipy.interpolate import RegularGridInterpolator, interp1d -import scipy.integrate as sci - - -import matplotlib.pyplot as plt -import matplotlib as mpl -from mpl_toolkits.axes_grid1 import make_axes_locatable - class gkeyllEFIT: def __init__(self, filepath:str, name:str, reflect:bool=True): self.filepath = filepath @@ -340,4 +329,3 @@ def find_xpts(self): - diff --git a/gkeyllCoupling/gkeyllGeometry/gkeyllGeom.py b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_geom.py similarity index 87% rename from gkeyllCoupling/gkeyllGeometry/gkeyllGeom.py rename to neutral_coupling/gkeyll_coupling/geometry/gkeyll_geom.py index 874e2c7..e4676b3 100644 --- a/gkeyllCoupling/gkeyllGeometry/gkeyllGeom.py +++ b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_geom.py @@ -1,15 +1,36 @@ import numpy as np -import gkeyllGeometry.gkeyllTracer as gkeyllTracer -import gkeyllGeometry.gkeyllEFIT as gkeyllEFIT +from . import gkeyll_tracer as gkeyllTracer import os import pickle + +_LEGACY_PICKLE_MODULES = { + "gkeyllGeometry.gkeyllGeom": ( + "neutral_coupling.gkeyll_coupling.geometry.gkeyll_geom" + ), + "gkeyllGeometry.gkeyllEFIT": ( + "neutral_coupling.gkeyll_coupling.geometry.gkeyll_efit" + ), + "gkeyllGeometry.gkeyllTracer": ( + "neutral_coupling.gkeyll_coupling.geometry.gkeyll_tracer" + ), +} + + +class _GeometryUnpickler(pickle.Unpickler): + """Load geometry files written before the package reorganization.""" + + def find_class(self, module, name): + module = _LEGACY_PICKLE_MODULES.get(module, module) + return super().find_class(module, name) + + class gkeyllGeom: def __init__(self, load_from=None, efit=None, gridspec:list=None): if load_from is not None and os.path.exists(load_from): print(f"Loading from pickle: {load_from}") with open(load_from, "rb") as f: - obj = pickle.load(f) + obj = _GeometryUnpickler(f).load() # Copy loaded attributes into self self.__dict__.update(obj.__dict__) return @@ -118,4 +139,3 @@ def psitheta(self,R,Z): Theta = gt.theta_mapping_func(theta) Psi = gt.psi_mapping_func(psi) return np.r_[Psi,Theta, block] - diff --git a/gkeyllCoupling/gkeyllGeometry/gkeyllTracer.py b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_tracer.py similarity index 98% rename from gkeyllCoupling/gkeyllGeometry/gkeyllTracer.py rename to neutral_coupling/gkeyll_coupling/geometry/gkeyll_tracer.py index 90e295a..5e35844 100644 --- a/gkeyllCoupling/gkeyllGeometry/gkeyllTracer.py +++ b/neutral_coupling/gkeyll_coupling/geometry/gkeyll_tracer.py @@ -1,23 +1,9 @@ # coding: utf-8 import numpy as np -import postgkyl as pg -import os import math -import sys -import re -import gkeyllGeometry.gkeyllEFIT as gkeyllEFIT - -import scipy.interpolate -from scipy.interpolate import RegularGridInterpolator, interp1d import scipy.integrate as sci import scipy.optimize as sco -import statistics - - -import matplotlib.pyplot as plt -import matplotlib as mpl -from mpl_toolkits.axes_grid1 import make_axes_locatable from numba import njit @@ -715,6 +701,3 @@ def psi_mapping_func(self, psi): - - - diff --git a/gkeyllCoupling/gkeyllGeometry/stored_data/gkeyllGeometry.pkl b/neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyllGeometry.pkl similarity index 100% rename from gkeyllCoupling/gkeyllGeometry/stored_data/gkeyllGeometry.pkl rename to neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyllGeometry.pkl diff --git a/gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping.npy b/neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping.npy similarity index 100% rename from gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping.npy rename to neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping.npy diff --git a/gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_parallelfaces.npy b/neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping_parallelfaces.npy similarity index 100% rename from gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_parallelfaces.npy rename to neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping_parallelfaces.npy diff --git a/gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_radialfaces.npy b/neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping_radialfaces.npy similarity index 100% rename from gkeyllCoupling/gkeyllGeometry/stored_data/gkeyll_b2_coordmapping_radialfaces.npy rename to neutral_coupling/gkeyll_coupling/geometry/stored_data/gkeyll_b2_coordmapping_radialfaces.npy diff --git a/neutral_coupling/gkeyll_coupling/io/__init__.py b/neutral_coupling/gkeyll_coupling/io/__init__.py new file mode 100644 index 0000000..242565d --- /dev/null +++ b/neutral_coupling/gkeyll_coupling/io/__init__.py @@ -0,0 +1 @@ +"""Gkeyll and EIRENE input/output adapters.""" diff --git a/gkeyllCoupling/gkeyllIO/gkeyllIO.py b/neutral_coupling/gkeyll_coupling/io/gkeyll_io.py similarity index 99% rename from gkeyllCoupling/gkeyllIO/gkeyllIO.py rename to neutral_coupling/gkeyll_coupling/io/gkeyll_io.py index 5279829..2cfd7e8 100644 --- a/gkeyllCoupling/gkeyllIO/gkeyllIO.py +++ b/neutral_coupling/gkeyll_coupling/io/gkeyll_io.py @@ -2,16 +2,11 @@ import numpy as np import postgkyl as pg import os -import math -import sys -import scipy.interpolate from scipy.interpolate import RegularGridInterpolator, interp1d -import scipy.integrate as sci import matplotlib.pyplot as plt -import matplotlib as mpl from mpl_toolkits.axes_grid1 import make_axes_locatable @@ -877,5 +872,3 @@ def populate_ft31(self, b2dat, edat): - - diff --git a/gkeyllCoupling/gkeyllIO/PrepEireneData.py b/neutral_coupling/gkeyll_coupling/io/prep_eirene_data.py similarity index 95% rename from gkeyllCoupling/gkeyllIO/PrepEireneData.py rename to neutral_coupling/gkeyll_coupling/io/prep_eirene_data.py index 2dd2525..0a6337f 100644 --- a/gkeyllCoupling/gkeyllIO/PrepEireneData.py +++ b/neutral_coupling/gkeyll_coupling/io/prep_eirene_data.py @@ -1,25 +1,24 @@ import sys -import os +from pathlib import Path import yaml -import scipy.constants as pyconst import numpy as np import postgkyl as pg from scipy.ndimage import median_filter # Load configuration from YAML file -config_file = sys.argv[1] if len(sys.argv) > 1 else 'gkeyllCoupling/gkeyllExamples/config.yaml' +config_file = ( + Path(sys.argv[1]) + if len(sys.argv) > 1 + else Path(__file__).parents[1] / "examples" / "config.yaml" +) with open(config_file, 'r') as f: config = yaml.safe_load(f) # Extract paths from config paths = config['paths'] -target_dir = paths['lib_path'] + "common/" -sys.path.insert(0, target_dir) -import B2IO as b2 -import eireneIO as eirene -import triangle_mesh as tri_mesh +from neutral_coupling.common import eirene_io as eirene # Set paths from config gkeyll_data_path = paths['gkeyll_data_path'] @@ -198,4 +197,3 @@ def despike_source(data, kernel_size=3): M0mall=np.append(M0mall,M0m_list[i].flatten()) M1mall=np.append(M1mall,M1m_list[i].flatten()) M2mall=np.append(M2mall,M2m_list[i].flatten()) - diff --git a/gkeyllCoupling/gkeyllIO/PrepGkeyllData.py b/neutral_coupling/gkeyll_coupling/io/prep_gkeyll_data.py similarity index 89% rename from gkeyllCoupling/gkeyllIO/PrepGkeyllData.py rename to neutral_coupling/gkeyll_coupling/io/prep_gkeyll_data.py index 17f014b..207529d 100644 --- a/gkeyllCoupling/gkeyllIO/PrepGkeyllData.py +++ b/neutral_coupling/gkeyll_coupling/io/prep_gkeyll_data.py @@ -3,7 +3,7 @@ # B2 data is used only for the geometry import numpy as np -import gkeyllIO +from . import gkeyll_io as gkeyllIO import yaml import sys import os @@ -18,15 +18,18 @@ gkeyll_options = config['gkeyll_options'] # Validate that required paths exist -required_paths = ['eirene_data_path', 'b2_data_path', 'coordinate_mapping_path', 'gkeyll_text_output_path', 'lib_path'] +required_paths = [ + 'eirene_data_path', + 'b2_data_path', + 'coordinate_mapping_path', + 'gkeyll_text_output_path', +] for path_key in required_paths: if not os.path.exists(paths[path_key]): print(f"Warning: {path_key} does not exist: {paths[path_key]}") -target_dir = paths['lib_path'] + "common/" -sys.path.insert(0, target_dir) -import B2IO as b2 -import eireneIO +from neutral_coupling.common import b2_io as b2 +from neutral_coupling.common import eirene_io as eireneIO # Set data input paths from config gkeyll_data_path = paths['gkeyll_data_path'] diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/60_DonCu.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/60_DonCu.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/60_DonCu.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/60_DonCu.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/60_DonLi.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/60_DonLi.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/60_DonLi.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/60_DonLi.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/65_DonCu.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/65_DonCu.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/65_DonCu.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/65_DonCu.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/65_DonLi.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/65_DonLi.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/65_DonLi.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/65_DonLi.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/70_DonCu.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/70_DonCu.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/70_DonCu.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/70_DonCu.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/70_DonLi.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/70_DonLi.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/70_DonLi.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/70_DonLi.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/80_DonCu.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/80_DonCu.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/80_DonCu.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/80_DonCu.txt diff --git a/gkeyllCoupling/gkeyllIO/reflection_data/80_DonLi.txt b/neutral_coupling/gkeyll_coupling/io/reflection_data/80_DonLi.txt similarity index 100% rename from gkeyllCoupling/gkeyllIO/reflection_data/80_DonLi.txt rename to neutral_coupling/gkeyll_coupling/io/reflection_data/80_DonLi.txt diff --git a/neutral_coupling/utility/__init__.py b/neutral_coupling/utility/__init__.py new file mode 100644 index 0000000..a537c49 --- /dev/null +++ b/neutral_coupling/utility/__init__.py @@ -0,0 +1 @@ +"""Small backend-independent utilities that do not belong in common I/O.""" diff --git a/neutral_coupling/utility/write_equ_file.py b/neutral_coupling/utility/write_equ_file.py new file mode 100644 index 0000000..55ed2cc --- /dev/null +++ b/neutral_coupling/utility/write_equ_file.py @@ -0,0 +1,110 @@ +import numpy as np +from pathlib import Path + + +def _write_fortran_5e15_8(fh, values): + """ + Equivalent to Fortran: + 8000 format(5(3x,e15.8)) + """ + values = list(values) + for i in range(0, len(values), 5): + line = "".join(f"{float(v):18.8e}" for v in values[i:i+5]) + fh.write(line + "\n") + + +def _write_equ_dg( + filename, + r, + z, + psi, + psib, + btf, + rtf, +): + """ + Write SOLPS/DivGeo-compatible .equ file. + + Parameters + ---------- + filename : str or Path + Output .equ filename. + r : array-like, shape (nr,) + Radial grid coordinates [m]. + z : array-like, shape (nz,) + Vertical grid coordinates [m]. + psi : array-like, shape (nr, nz) + Poloidal flux on grid [Wb/rad], indexed psi[i_R, i_Z]. + psib : float + Poloidal flux at separatrix [Wb/rad]. + btf : float + Toroidal magnetic field [T]. + rtf : float + Major radius at which btf is specified [m]. + + Notes + ----- + Writes psi as: + ((psi(j,k)-psib,j=1,jm),k=1,km) + + i.e. R index varies fastest, then Z index. + """ + + r = np.asarray(r, dtype=float) + z = np.asarray(z, dtype=float) + psi = np.asarray(psi, dtype=float) + + nr = r.size + nz = z.size + + if psi.shape != (nr, nz): + raise ValueError( + f"psi shape {psi.shape} does not match (len(r), len(z)) = {(nr, nz)}" + ) + + filename = Path(filename) + + with filename.open("w") as fh: + fh.write(" jm := no. of grid points in radial direction;\n") + fh.write(" km := no. of grid points in vertical direction;\n") + fh.write(" r := radial coordinates of grid points [m];\n") + fh.write(" z := vertical coordinates of grid points [m];\n") + fh.write(" psi := flux per radian at grid points [Wb/rad];\n") + fh.write(" psib := psi at plasma boundary [Wb/rad];\n") + fh.write(" btf := toroidal magnetic field [T];\n") + fh.write(" rtf := major radius at which btf is specified [m];\n") + fh.write("\n") + fh.write("\n") + + fh.write(f" jm = {nr:12d};\n") + fh.write(f" km = {nz:12d};\n") + fh.write(f" psib = {0.0:18.8e} Wb/rad;\n") + fh.write(f" btf = {float(btf):18.8e} t;\n") + fh.write(f" rtf = {float(rtf):18.8e} m;\n") + fh.write("\n") + + fh.write(" r(1:jm);\n") + _write_fortran_5e15_8(fh, r) + fh.write("\n") + + fh.write(" z(1:km);\n") + _write_fortran_5e15_8(fh, z) + fh.write("\n") + + fh.write(" ((psi(j,k)-psib,j=1,jm),k=1,km)\n") + + # Fortran loop: + # write(lun,8000) ((pfm(i,j)-psib,i=1,nr),j=1,nz) + # + # This means R index i varies fastest, then Z index j. + psi_shifted = psi - float(psib) + _write_fortran_5e15_8(fh, psi_shifted.ravel(order="F")) + +def write_equ_dg(filename, equi): + r = equi.magnetic_geometry["R"]*1.7344390285254232 + z = equi.magnetic_geometry["Z"]*1.7344390285254232 + psi = np.asarray(equi.magnetic_geometry["psi"]).T/(-2*np.pi) + psib = np.asarray(equi.poloidal_flux_on_separatrix)/(-2*np.pi) + btf = np.asarray(equi.magnetic_geometry["axis_Btor"]) + rtf = np.asarray(equi.magnetic_geometry["magnetic_axis_R"]) + _write_equ_dg(filename, r, z, psi, psib, btf, rtf) diff --git a/neutral_coupling/utility/write_geqdsk.py b/neutral_coupling/utility/write_geqdsk.py new file mode 100644 index 0000000..7f1adbf --- /dev/null +++ b/neutral_coupling/utility/write_geqdsk.py @@ -0,0 +1,56 @@ +import freeqdsk +import numpy as np + +def write_eqdsk(equi, filename, comment="", shot=-1): + offset = 0.0482458132 + sibdry = -np.asarray(equi.poloidal_flux_on_separatrix)/(2*np.pi) + simagx = -np.asarray(equi.poloidal_flux_on_axis)/(2*np.pi) + print("equi.poloidal_flux_on_separatrix=",np.asarray(equi.poloidal_flux_on_separatrix)) + print("equi.poloidal_flux_on_axis=",np.asarray(equi.poloidal_flux_on_axis)) + data_dict = equi.data_dictionary + rdim = data_dict["width"] + zdim = data_dict["height"] + rleft = data_dict["r_min"] + zmid = data_dict["z_midplane"] + nlim = data_dict["n_limiter_pts"] + rlim = data_dict["r_limiter"] + zlim = data_dict["z_limiter"] + print("rdim, zdim, rleft, zmid=",rdim, zdim, rleft, zmid) + #print("nlim,rlim,zlim=",nlim,rlim,zlim) + + mag_geo = equi.magnetic_geometry + psi = -mag_geo["psi"].T/(2*np.pi) + nr = mag_geo["R"].shape[0] + nz = mag_geo["Z"].shape[0] + print("psi shape",psi.shape) + rcenter = mag_geo["magnetic_axis_R"] + rmagx = mag_geo["magnetic_axis_R"] + zmagx = mag_geo["magnetic_axis_Z"] + #bcentr = mag_geo["axis_Btor"] + bcentr = 1.6955 + print("nr,nz=",nr,nz) + print("rcenter, rmagx,zmagx,bcentr=",rcenter, rmagx,zmagx,bcentr) + + + nbrdy = data_dict["n_boundary_points"] + rbdry = data_dict["r_boundary_points"] + zbdry = data_dict["z_boundary_points"] + + fake_data = np.full(nr, 100.0) + # Not in equi object + cpasma = -1 #np.nan + fpol = fake_data + pres = fake_data + qpsi = fake_data + ffprime = fake_data # np.full(nr, np.nan) + pprime = fake_data # np.full(nr, np.nan) + + + gdat =freeqdsk.geqdsk.GEQDSKFile(comment, shot, nr, nz, rdim, zdim, rcenter, + rleft, zmid, rmagx, zmagx, simagx, sibdry, + bcentr, cpasma, fpol, pres, ffprime, pprime, + psi, qpsi, nbrdy, nlim, rbdry, zbdry, rlim, + zlim) + + with open(filename, "w") as fid: + freeqdsk.geqdsk.write(gdat, fid, shot=shot) diff --git a/profiling/genex_read/README.md b/profiling/genex_read/README.md new file mode 100644 index 0000000..9587522 --- /dev/null +++ b/profiling/genex_read/README.md @@ -0,0 +1,45 @@ +# GENE-X read profiling + +These opt-in tools profile completed GENE-X diagnostics. They do not launch +GENE-X or EIRENE and never modify the diagnostic directory. + +The default `read` scope covers loading, derived fields, toroidal averaging, +and materialization. The `interpolate` scope additionally loads static EIRENE +geometry and performs moment interpolation, but still does not execute EIRENE: + +```bash +export EIRENE_PATH=/path/to/eirene_setup_files +./profiling/genex_read/run_profile.sh averaged interpolate +``` + +`averaged` is the production default. `full` eagerly loads the selected raw +timestep before deriving and averaging fields. `legacy` is available only in +this profiler and reproduces the former compute-and-discard pass. + +Run on a Perlmutter CPU node: + +```bash +export GENEX_PATH=/pscratch/sd/j/jonroelt/TCV-X21/genex_run_wo_neutrals +export ITERATIONS=3 +./profiling/genex_read/run_profile.sh legacy +./profiling/genex_read/run_profile.sh averaged +./profiling/genex_read/run_profile.sh full +``` + +Each result directory contains JSON measurements, sampled RSS, `/usr/bin/time +-v` output, and, by default, cProfile output. For authoritative timing, set +`CPROFILE=0`; cProfile is intended for attribution: + +```bash +CPROFILE=0 ./profiling/genex_read/run_profile.sh averaged +``` + +Compare reports with: + +```bash +python profiling/genex_read/compare_profiles.py profile-results/*/results.json +``` + +First iterations can benefit from different filesystem cache states. Compare +multiple process-level runs and alternate mode order before drawing timing +conclusions. diff --git a/profiling/genex_read/compare_profiles.py b/profiling/genex_read/compare_profiles.py new file mode 100755 index 0000000..cdd2715 --- /dev/null +++ b/profiling/genex_read/compare_profiles.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python3 +import argparse +import json +from pathlib import Path + + +parser = argparse.ArgumentParser() +parser.add_argument("reports", nargs="+", type=Path) +parser.add_argument("--require-equal", action="store_true") +args = parser.parse_args() + +print(f"{'mode':<10} {'scope':<12} {'iterations':>10} {'mean_s':>12} {'peak_GiB':>12} checksum") +all_checksums = [] +for path in args.reports: + report = json.loads(path.read_text()) + runs = report["iterations"] + mean = sum(run["seconds"] for run in runs) / len(runs) + peak = report["peak_sampled_rss_bytes"] / 2**30 + checksums = {run["checksum"] for run in runs} + checksum = next(iter(checksums)) if len(checksums) == 1 else "VARIES" + all_checksums.append(checksum) + print(f"{report['mode']:<10} {report.get('scope', 'read'):<12} " + f"{len(runs):>10} {mean:>12.3f} {peak:>12.3f} {checksum}") + +if args.require_equal and len(set(all_checksums)) != 1: + raise SystemExit("Field checksums differ between read modes") diff --git a/profiling/genex_read/datasets.example.env b/profiling/genex_read/datasets.example.env new file mode 100644 index 0000000..163c3e9 --- /dev/null +++ b/profiling/genex_read/datasets.example.env @@ -0,0 +1,9 @@ +# Copy this file outside the repository or export the variables interactively. +# These paths are examples for the current Perlmutter workspace. +export TCV_GENEX_PATH=/pscratch/sd/j/jonroelt/TCV-X21/genex_run_wo_neutrals +export D3D_GENEX_PATH=/pscratch/sd/j/jonroelt/D3D_184833_t4800ms_try10 + +# Select one for run_profile.sh: +# export GENEX_PATH=$TCV_GENEX_PATH +# export TIME_INDEX=-1 +# export ITERATIONS=3 diff --git a/profiling/genex_read/profile_genex_read.py b/profiling/genex_read/profile_genex_read.py new file mode 100755 index 0000000..e64e917 --- /dev/null +++ b/profiling/genex_read/profile_genex_read.py @@ -0,0 +1,198 @@ +#!/usr/bin/env python3 +"""Profile GENE-X field loading using completed diagnostic files.""" + +from __future__ import annotations + +import argparse +import cProfile +import hashlib +import json +from pathlib import Path +import platform +import pstats +import resource +import sys +import threading +import time + +import dask +import numpy as np +import psutil + +from neutral_coupling.genex_coupling import genex_interface + + +def parse_args(): + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("--genex-path", type=Path, required=True) + parser.add_argument("--mode", choices=("legacy", "averaged", "full"), + default="averaged") + parser.add_argument("--scope", choices=("read", "interpolate"), + default="read") + parser.add_argument("--eirene-path", type=Path) + parser.add_argument("--time-index", type=int, default=-1) + parser.add_argument("--iterations", type=int, default=1) + parser.add_argument("--output", type=Path, required=True) + parser.add_argument("--cprofile", type=Path) + parser.add_argument("--sample-interval", type=float, default=0.05) + return parser.parse_args() + + +class MemorySampler: + def __init__(self, interval): + self.interval = interval + self.samples = [] + self.stop = threading.Event() + self.thread = threading.Thread(target=self._run, daemon=True) + + def _run(self): + process = psutil.Process() + start = time.perf_counter() + while not self.stop.wait(self.interval): + self.samples.append({ + "seconds": time.perf_counter() - start, + "rss_bytes": process.memory_info().rss, + }) + + def __enter__(self): + self.thread.start() + return self + + def __exit__(self, *_): + self.stop.set() + self.thread.join() + + +def checksum_fields(fields): + digest = hashlib.sha256() + summaries = {} + for field in sorted(fields): + for species_name in sorted(fields[field]): + values = np.ascontiguousarray(np.asarray(fields[field][species_name])) + digest.update(field.encode()) + digest.update(species_name.encode()) + digest.update(values.view(np.uint8)) + summaries[f"{field}/{species_name}"] = { + "shape": list(values.shape), + "dtype": str(values.dtype), + "finite_sum": float(np.nansum(values)), + } + return digest.hexdigest(), summaries + + +def legacy_materialize(fields): + """Reproduce the former duplicate Dask computation for comparison only.""" + for block in fields.values(): + for value in block.values(): + if dask.is_dask_collection(value.data): + value.data.compute() + return ORIGINAL_MATERIALIZE(fields) + + +def load_once(args, grid, equi, params, norm, species, interpolation=None): + mode = "averaged" if args.mode == "legacy" else args.mode + if args.mode == "legacy": + genex_interface.materialize_fields = legacy_materialize + try: + fields, tau = genex_interface.load_latest_genex_fields( + args.genex_path, species, grid, equi, params, norm, + args.time_index, timeout=30, read_mode=mode, + read_attempts=1, + ) + if interpolation is not None: + coupling, gmtry, tri, pol_mask, rad_mask = interpolation + coupling.unnormalize_all(fields) + fields = coupling.interpolate_all_moments( + gmtry, tri, fields, pol_mask, rad_mask + ) + return fields, tau + finally: + genex_interface.materialize_fields = ORIGINAL_MATERIALIZE + + +ORIGINAL_MATERIALIZE = genex_interface.materialize_fields + + +def main(): + args = parse_args() + args.output.parent.mkdir(parents=True, exist_ok=True) + dask.config.set(scheduler="synchronous") + + init_start = time.perf_counter() + grid, equi, params, norm, r_all, z_all, compute = genex_interface.wait_for_genex_init( + args.genex_path + ) + names = params.get("params_species", {}).get("names", []) + params.get("params_species", {})["names"] = [name.strip() for name in names] + species = genex_interface.get_genex_species(params) + interpolation = None + if args.scope == "interpolate": + if args.eirene_path is None: + raise ValueError("--eirene-path is required for interpolation profiling") + from neutral_coupling.genex_coupling import genex_eirene_coupling as coupling + + _, b2dat, pol_mask, rad_mask = coupling.eirene_interface( + args.eirene_path, args.eirene_path + ) + grid_r = np.asarray(r_all * norm["R0"]) + grid_z = np.asarray(z_all * norm["R0"]) + tri = coupling.build_triangulation(grid_r[compute], grid_z[compute]) + interpolation = (coupling, b2dat.gmtry, tri, pol_mask, rad_mask) + init_seconds = time.perf_counter() - init_start + + profiler = cProfile.Profile() if args.cprofile else None + iterations = [] + with MemorySampler(args.sample_interval) as memory: + if profiler: + profiler.enable() + for number in range(args.iterations): + started = time.perf_counter() + fields, tau = load_once( + args, grid, equi, params, norm, species, interpolation + ) + elapsed = time.perf_counter() - started + checksum, summaries = checksum_fields(fields) + iterations.append({ + "iteration": number, + "seconds": elapsed, + "tau": float(tau), + "checksum": checksum, + "fields": summaries, + }) + del fields + if profiler: + profiler.disable() + + if profiler: + profiler.dump_stats(args.cprofile) + with args.cprofile.with_suffix(".txt").open("w") as stream: + pstats.Stats(profiler, stream=stream).sort_stats("cumtime").print_stats(50) + + paths = genex_interface.get_mom_paths(args.genex_path) + report = { + "mode": args.mode, + "scope": args.scope, + "genex_path": str(args.genex_path), + "time_index": args.time_index, + "initialization_seconds": init_seconds, + "diagnostics": [ + {"path": str(path), "bytes": path.stat().st_size} + for path in paths + ], + "environment": { + "python": sys.version, + "platform": platform.platform(), + "dask": dask.__version__, + }, + "iterations": iterations, + "memory_samples": memory.samples, + "peak_sampled_rss_bytes": max( + (sample["rss_bytes"] for sample in memory.samples), default=0 + ), + "process_maxrss_kib": resource.getrusage(resource.RUSAGE_SELF).ru_maxrss, + } + args.output.write_text(json.dumps(report, indent=2) + "\n") + + +if __name__ == "__main__": + main() diff --git a/profiling/genex_read/run_mode_comparison.sh b/profiling/genex_read/run_mode_comparison.sh new file mode 100755 index 0000000..fd5b016 --- /dev/null +++ b/profiling/genex_read/run_mode_comparison.sh @@ -0,0 +1,14 @@ +#!/usr/bin/env bash +set -euo pipefail + +: "${GENEX_PATH:?Set GENEX_PATH to a completed GENE-X run directory}" +PROFILE_ROOT=${PROFILE_ROOT:-"$(pwd)/profile-results/comparison-$(date -u +%Y%m%dT%H%M%SZ)"} +export PROFILE_ROOT + +reports=() +for mode in legacy averaged full; do + result_dir=$("$(dirname "$0")/run_profile.sh" "$mode") + reports+=("$result_dir/results.json") +done + +python "$(dirname "$0")/compare_profiles.py" --require-equal "${reports[@]}" diff --git a/profiling/genex_read/run_profile.sh b/profiling/genex_read/run_profile.sh new file mode 100755 index 0000000..4d80416 --- /dev/null +++ b/profiling/genex_read/run_profile.sh @@ -0,0 +1,43 @@ +#!/usr/bin/env bash +set -euo pipefail + +: "${GENEX_PATH:?Set GENEX_PATH to a completed GENE-X run directory}" + +MODE=${1:-averaged} +SCOPE=${2:-read} +ITERATIONS=${ITERATIONS:-1} +TIME_INDEX=${TIME_INDEX:--1} +PROFILE_ROOT=${PROFILE_ROOT:-"$(pwd)/profile-results"} +TORX_ENV=${TORX_ENV:-"${HOME}/genex_all/torx/env"} +STAMP=$(date -u +%Y%m%dT%H%M%SZ) +OUT_DIR="${PROFILE_ROOT%/}/${MODE}-${STAMP}" +mkdir -p "$OUT_DIR" + +source "$TORX_ENV/bin/activate" +export MPLCONFIGDIR="$OUT_DIR/matplotlib" +mkdir -p "$MPLCONFIGDIR" + +profile_args=() +if [[ "${CPROFILE:-1}" == "1" ]]; then + profile_args=(--cprofile "$OUT_DIR/profile.pstats") +fi + +eirene_args=() +if [[ "$SCOPE" == "interpolate" ]]; then + : "${EIRENE_PATH:?Set EIRENE_PATH for interpolation profiling}" + eirene_args=(--eirene-path "$EIRENE_PATH") +fi + +/usr/bin/time -v -o "$OUT_DIR/time.txt" \ + python "$(dirname "$0")/profile_genex_read.py" \ + --genex-path "$GENEX_PATH" \ + --mode "$MODE" \ + --scope "$SCOPE" \ + --time-index "$TIME_INDEX" \ + --iterations "$ITERATIONS" \ + --output "$OUT_DIR/results.json" \ + "${profile_args[@]}" \ + "${eirene_args[@]}" \ + >"$OUT_DIR/stdout.log" 2>"$OUT_DIR/stderr.log" + +echo "$OUT_DIR" diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..cd4ff8d --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,49 @@ +[build-system] +requires = ["setuptools>=68"] +build-backend = "setuptools.build_meta" + +[project] +name = "neutral-coupling" +version = "0.1.0" +description = "Coupling utilities for GENE-X, Gkeyll, and EIRENE" +readme = "README.md" +requires-python = ">=3.10" +dependencies = [ + "colorama", + "numpy", + "scipy", +] + +[project.optional-dependencies] +genex = [ + "dask", + "freeqdsk", + "hypothesis", + "netCDF4", + "pint", + "psutil", + "pytest", + "xarray", +] +gkeyll = [ + "hypothesis", + "matplotlib", + "numba", + "postgkyl", + "pytest", + "PyYAML", +] + +[project.scripts] +genex-eirene-coupling = "neutral_coupling.genex_coupling.genex_eirene_coupling:cli" + +[tool.setuptools.packages.find] +include = ["neutral_coupling*"] + +[tool.setuptools.package-data] +"neutral_coupling.gkeyll_coupling.geometry" = ["stored_data/*"] +"neutral_coupling.gkeyll_coupling.io" = ["reflection_data/*.txt"] +"neutral_coupling.gkeyll_coupling.examples" = ["*.yaml", "*.sh", "eirene_submission_script"] + +[tool.pytest.ini_options] +testpaths = ["tests"] diff --git a/tests/test_B2IO.py b/tests/common/test_b2_io.py similarity index 77% rename from tests/test_B2IO.py rename to tests/common/test_b2_io.py index 0cebf30..fca1355 100644 --- a/tests/test_B2IO.py +++ b/tests/common/test_b2_io.py @@ -1,11 +1,8 @@ -import sys -target_dir = "../common/" -sys.path.insert(0, target_dir) import filecmp -import B2IO -import numpy as np +from pathlib import Path +from neutral_coupling.common import b2_io as B2IO -filepath = "./test_data/b2_data/" +filepath = str(Path(__file__).parents[1] / "test_data" / "b2_data") + "/" bdat = B2IO.B2(filepath) bdat.read_b2fstate(filepath+"b2fstate") bdat.write_b2fstate("./new_b2fstate") diff --git a/tests/common/test_eirene_input_parser.py b/tests/common/test_eirene_input_parser.py new file mode 100644 index 0000000..60c7695 --- /dev/null +++ b/tests/common/test_eirene_input_parser.py @@ -0,0 +1,68 @@ +import math +from pathlib import Path + +import pytest +import scipy.constants as pyconst +from neutral_coupling.common.eirene_input_parser import EireneInputParser, ValidationReport + + +INPUT_FILE = Path(__file__).parents[1] / "test_data" / "eirene_data" / "input.dat" + + +def parser_for_mass_validation(species, masses): + parser = EireneInputParser.__new__(EireneInputParser) + parser.requested_strata = [1] + parser.species = species + parser.masses = masses + parser.volume_recombination = {"particle": {}, "energy": {}} + parser.report = ValidationReport() + return parser + + +def test_full_input_parses_and_validates_species_masses(): + parser = EireneInputParser(INPUT_FILE) + + result = parser.parse_all() + + assert result["validation"] is parser.report + assert parser.report.errors == [] + + assert parser.species == { + "atoms": ["D", "T", "ATOMS"], + "molecules": ["D2", "T2", "MOLECULES"], + "test_ions": ["D2+", "T2+", "TEST IONS"], + "bulk_ions": ["D+", "T+"], + "electrons": ["ELECTRONS"], + } + + expected_mass_numbers = { + "atoms": [2, 3], + "molecules": [4, 6], + "test_ions": [4, 6], + "bulk_ions": [2, 3], + } + for particle_class, mass_numbers in expected_mass_numbers.items(): + assert parser.masses[particle_class] == pytest.approx( + [number * pyconst.proton_mass for number in mass_numbers], + rel=1e-12, + abs=0.0, + ) + assert all( + "(B)" not in species + for species in parser.species[particle_class] + ) + + assert parser.masses["electrons"] == [pyconst.electron_mass] + assert len(parser.masses["bulk_ions"]) == len(parser.species["bulk_ions"]) + + +def test_mass_validation_reports_count_mismatch_and_invalid_mass(): + parser = parser_for_mass_validation( + {"atoms": ["D", "T"], "electrons": ["ELECTRONS"]}, + {"atoms": [math.nan], "electrons": [1.0]}, + ) + + parser.validate_schema() + + assert any("Mass count mismatch" in error for error in parser.report.errors) + assert any("Invalid mass for 'D'" in error for error in parser.report.errors) diff --git a/tests/test_eireneIO.py b/tests/common/test_eirene_io.py similarity index 56% rename from tests/test_eireneIO.py rename to tests/common/test_eirene_io.py index ce0c98e..040395d 100644 --- a/tests/test_eireneIO.py +++ b/tests/common/test_eirene_io.py @@ -1,11 +1,13 @@ -import sys -target_dir = "../common/" -sys.path.insert(0, target_dir) import filecmp -import eireneIO +import sys +from pathlib import Path +if sys.version_info < (3, 6): + raise ImportError("Python >=3.6 is needed for eireneIO") +from neutral_coupling.common import eirene_io as eireneIO import numpy as np +import scipy.constants as pyconst -filepath = "./test_data/eirene_data/" +filepath = str(Path(__file__).parents[1] / "test_data" / "eirene_data") + "/" edat = eireneIO.eirene(filepath) edat.load_extra_forts(filepath) edat.write_ft31(filepath+"new_fort.31") @@ -48,4 +50,40 @@ print("Error. Fort.401 and pdena from fort.46 differ") if all_true: - print("No errors in eireneIO.") + print("No errors in eireneIO file I/O.") + +# ---- Input data ---- +d = { + "particle": { + "a": np.array([1.0, 2.0]), + "nested": { + "b": np.array([3.0]) + } + }, + "momentum": { + "c": np.array([4.0]) + }, + "energy": { + "d": np.array([5.0]) + } +} + +# Keep reference for in-place check +original_id = id(d["particle"]) + +# ---- Run conversion ---- +edat.convert_source_dict_to_SI(d) +eV = pyconst.elementary_charge + +# ---- Expected values ---- +assert np.allclose(d["particle"]["a"], np.array([1.0, 2.0]) * 1e6 / eV) +assert np.allclose(d["particle"]["nested"]["b"], np.array([3.0]) * 1e6 / eV) + +assert np.allclose(d["momentum"]["c"], np.array([4.0]) * 10 / eV) + +assert np.allclose(d["energy"]["d"], np.array([5.0]) * 1e6) + +# ---- In-place structure check ---- +assert id(d["particle"]) == original_id + +print("Testing convert_source_dict_to_SI passed.") diff --git a/tests/common/test_source_post_processor.py b/tests/common/test_source_post_processor.py new file mode 100644 index 0000000..26f83c2 --- /dev/null +++ b/tests/common/test_source_post_processor.py @@ -0,0 +1,231 @@ +import numpy as np +import pytest +from neutral_coupling.common.source_post_processor import SourcePostProcessor + +@pytest.fixture +def simple_sources(): + """ + Minimal consistent dataset with: + - particle source (needed for CX) + - energy source (to be split) + """ + Sp = np.array([1.0]) + Scx = np.array([0.5]) + Tn = np.array([3.0]) + Ti = np.array([1.0]) + + # Construct consistent energy source + St = 1.5 * (Sp * Tn + Scx * (Tn - Ti)) + + return { + "particle": { + "atom-plasma": { + "D": {"SUM": Sp} + } + }, + "energy": { + "atom-plasma": { + "D": {"SUM": St} + } + } + } + +@pytest.fixture +def temperature_values(): + return { + "Tn": np.array([3.0]), + "Ti": np.array([1.0]), + } + +@pytest.fixture +def broken_linear_mapper(): + def mapper(*args, **kwargs): + return {"values": + {"Ti": np.array([999.0])}, + "conserved_and_constrained": True, + } + return mapper + +def test_transpose_sources(simple_sources, temperature_values): + proc = SourcePostProcessor(simple_sources, temperature_values) + + out = proc.transpose_sources() + + assert "particle" in out + assert "D" in out["particle"] + assert "atom-plasma" in out["particle"]["D"] + + np.testing.assert_array_equal( + out["particle"]["D"]["atom-plasma"]["SUM"], + simple_sources["particle"]["atom-plasma"]["D"]["SUM"] + ) + +def test_context_extraction(simple_sources, temperature_values): + proc = SourcePostProcessor(simple_sources, temperature_values) + proc.transpose_sources() + + context = proc._get_context() + + assert "D" in context["particle_sources"] + + np.testing.assert_array_equal( + context["particle_sources"]["D"], + simple_sources["particle"]["atom-plasma"]["D"]["SUM"] + ) + +def test_regroup_atom_plasma_energy(simple_sources, temperature_values): + proc = SourcePostProcessor(simple_sources, temperature_values) + + sources_T, temp = proc.regroup_by_temperature() + + Sp = simple_sources["particle"]["atom-plasma"]["D"]["SUM"] + Tn = temperature_values["Tn"] + Ti = temperature_values["Ti"] + + # Expected physics + E_ion = 1.5 * Sp * Tn + E_cx = 1.5 * 0.5 * (Tn - Ti) + + np.testing.assert_allclose( + sources_T["energy"]["D"]["Tn"], E_ion, rtol=1e-12, atol=0 + ) + np.testing.assert_allclose( + sources_T["energy"]["D"]["Ti"], E_cx, rtol=1e-12, atol=0 + ) + +def test_atom_plasma_decomposition(simple_sources, temperature_values): + proc = SourcePostProcessor(simple_sources, temperature_values) + + sources_T, _ = proc.regroup_by_temperature() + + Sp = simple_sources["particle"]["atom-plasma"]["D"]["SUM"] + Tn = temperature_values["Tn"] + Ti = temperature_values["Ti"] + + # independent reconstruction check + reconstructed = ( + sources_T["energy"]["D"]["Tn"] + + sources_T["energy"]["D"]["Ti"] + ) + + St = simple_sources["energy"]["atom-plasma"]["D"]["SUM"] + + np.testing.assert_allclose(reconstructed, St, rtol=1e-12, atol=0) + +@pytest.fixture +def multi_collision_sources(): + arr1 = np.array([2.0]) + arr2 = np.array([3.0]) + + return { + "density": { + "plasma-plasma": { + "D": {"SUM": arr1} + }, + "atom-plasma": { + "D": {"SUM": arr2} + } + } + } + + +def test_aggregation_across_collisions(multi_collision_sources): + temps = {"Ti": np.array([1.0]), "Tn": np.array([1.0])} + + proc = SourcePostProcessor(multi_collision_sources, temps) + + sources_T, _ = proc.regroup_by_temperature() + + # plasma-plasma → Ti + # atom-plasma (non-energy) → Tn + np.testing.assert_array_equal( + sources_T["density"]["D"]["Ti"], + np.array([2.0]) + ) + np.testing.assert_array_equal( + sources_T["density"]["D"]["Tn"], + np.array([3.0]) + ) + +def test_shape_mismatch_raises(simple_sources, temperature_values): + bad = simple_sources.copy() + + bad["energy"]["atom-plasma"]["D"]["SUM"] = np.array([1.0, 2.0]) + + proc = SourcePostProcessor(bad, temperature_values) + + with pytest.raises(ValueError): + proc.regroup_by_temperature() + +def test_linear_conservation_violation(broken_linear_mapper): + sources = { + "density": { + "plasma-plasma": { + "D": {"SUM": np.array([10.0])} + } + } + } + + temperature_values = {"Ti": np.array([1.0])} + + proc = SourcePostProcessor( + sources, + temperature_values, + collision_mappers={"plasma-plasma": broken_linear_mapper} + ) + + with pytest.raises(AssertionError): + proc.regroup_by_temperature() + + +def test_composite_temperature_labels_are_used_for_d_plus(): + Sp = np.array([1.0]) + Tn = np.array([3.0]) + Ti = np.array([1.0]) + St = 1.5 * Sp * Tn + sources = { + "particle": {"atom-plasma": {"D+": {"SUM": Sp}}}, + "energy": {"atom-plasma": {"D+": {"SUM": St}}}, + } + + proc = SourcePostProcessor( + sources, + {"Tn_D": Tn, "Ti_D+": Ti}, + ) + sources_T, used_temperatures = proc.regroup_by_temperature() + + assert set(sources_T["energy"]["D+"]) == {"Tn_D", "Ti_D+"} + assert set(used_temperatures) == {"Tn_D", "Ti_D+"} + + +def test_missing_temperature_uses_implicit_channel(): + sources = { + "particle": { + "molecule-plasma": { + "D2+": {"SUM": np.array([2.0])} + } + } + } + + proc = SourcePostProcessor(sources, {}) + sources_T, used_temperatures = proc.regroup_by_temperature() + + np.testing.assert_array_equal( + sources_T["particle"]["D2+"][None], np.array([2.0]) + ) + assert used_temperatures == {} + + +def test_default_mapper_rejects_multi_species_but_explicit_mapper_is_trusted(): + temperatures = { + "Tn_D": np.array([1.0]), + "Tn_T": np.array([1.0]), + "Ti_D+": np.array([1.0]), + "Ti_T+": np.array([1.0]), + } + + with pytest.raises(ValueError, match="built-in CX mapper"): + SourcePostProcessor({}, temperatures) + + custom = {"atom-plasma": lambda **kwargs: {"values": {None: np.array([1.0])}}} + SourcePostProcessor({}, temperatures, collision_mappers=custom) diff --git a/tests/test_strata_assigner.py b/tests/common/test_strata_assigner.py similarity index 97% rename from tests/test_strata_assigner.py rename to tests/common/test_strata_assigner.py index 1c97938..e35a4e1 100644 --- a/tests/test_strata_assigner.py +++ b/tests/common/test_strata_assigner.py @@ -1,11 +1,7 @@ -import sys -target_dir = "../common/" -sys.path.insert(0, target_dir) import pytest import numpy as np -import pdb -from StrataAssigner import StrataAssigner -import extra_fort_schema +from neutral_coupling.common.strata_assigner import StrataAssigner +from neutral_coupling.common import extra_fort_schema from collections import defaultdict def make_assigner( @@ -85,6 +81,26 @@ def test_plasma_plasma_volume_recombination_assignment(): assert t_strata == [22, "SUM"] +def test_plasma_plasma_strata_lookup_is_case_insensitive(): + sa = make_assigner( + requested_strata=(11, "SUM"), + vol_rec={"particle": {"IONS": {11}}, "energy": {}}, + ) + + ingest_series(sa, [ + ("particle", "plasma-plasma", "bulk_ions", "ions", np.array([0.0])), + ("particle", "plasma-plasma", "bulk_ions", "ions", np.array([2.0])), + ]) + + assert get_strata( + sa, "particle", "plasma-plasma", "ions" + ) == [11, "SUM"] + np.testing.assert_array_equal( + sa.sources["particle"]["plasma-plasma"]["ions"]["SUM"], + np.array([2.0]), + ) + + # ============================================================ # STRATUM SKIPPING (BUG REGRESSION TEST) # ============================================================ diff --git a/tests/common/test_temperature_mapping_utils.py b/tests/common/test_temperature_mapping_utils.py new file mode 100644 index 0000000..f596782 --- /dev/null +++ b/tests/common/test_temperature_mapping_utils.py @@ -0,0 +1,356 @@ +import numpy as np +import pytest + +from neutral_coupling.common.temperature_mapping_utils import ( + default_single_species_pseudo_temperature_handler, + default_sparse_temperature_handler, + resolve_temperature_label, + split_ionization_cx, + linear_temperature_mapper, + atom_plasma_cx_mapper, +) + + +def test_default_sparse_temperature_handler_fills_at_threshold(): + points = np.array([[0.0, 0.0], [1.0, 0.0]]) + result = default_sparse_temperature_handler( + np.array([5.0, np.nan]), + np.array([1.0, 0.0]), + points, + threshold=0.5, + ) + + np.testing.assert_array_equal(result, np.array([5.0, 5.0])) + + +@pytest.mark.parametrize( + ("density", "threshold"), + [ + (np.array([0.0, 0.0]), 0.5), + (np.array([1.0, 0.0, 0.0]), 0.5), + ], +) +def test_default_sparse_temperature_handler_omits_too_sparse_data( + density, threshold +): + points = np.column_stack([np.arange(density.size), np.zeros(density.size)]) + temperature = np.where(density > 0, 5.0, np.nan) + + assert default_sparse_temperature_handler( + temperature, density, points, threshold=threshold + ) is None + + +def test_default_sparse_temperature_handler_validates_inputs(): + points = np.array([[0.0, 0.0], [1.0, 0.0]]) + with pytest.raises(ValueError, match="between 0 and 1"): + default_sparse_temperature_handler( + np.ones(2), np.ones(2), points, threshold=1.1 + ) + with pytest.raises(ValueError, match="same shape"): + default_sparse_temperature_handler( + np.ones(1), np.ones(2), points, threshold=0.5 + ) + with pytest.raises(ValueError, match="triangle_points"): + default_sparse_temperature_handler( + np.ones(2), np.ones(2), np.ones((2, 3)), threshold=0.5 + ) + + +@pytest.mark.parametrize( + ("base_label", "species", "temperatures", "expected"), + [ + ("Ti", "D+", {"Ti_D+": 1, "Ti": 2}, "Ti_D+"), + ("Tn", "D+", {"Tn_D": 1, "Tn_D+": 2, "Tn": 3}, "Tn_D"), + ("Tm", "D2", {"Tm": 1}, "Tm"), + ("Tti", "D2+", {}, None), + ], +) +def test_resolve_temperature_label( + base_label, species, temperatures, expected +): + assert ( + resolve_temperature_label(base_label, species, temperatures) + == expected + ) + + +def test_default_pseudo_temperature_handler_is_single_species_only(): + temperature = np.array([1.0, 2.0]) + density = np.array([[3.0], [4.0]]) + + pseudo_temperature, pseudo_density = ( + default_single_species_pseudo_temperature_handler( + [temperature], + density, + particle_class="atoms", + species_labels=["D"], + ) + ) + np.testing.assert_array_equal(pseudo_temperature, temperature) + np.testing.assert_array_equal(pseudo_density, density[:, 0]) + + with pytest.raises(ValueError, match="only valid for one species"): + default_single_species_pseudo_temperature_handler( + [temperature, temperature], + np.column_stack([density, density]), + particle_class="atoms", + species_labels=["D", "T"], + ) + +# ============================================================ +# Fixtures +# ============================================================ + +@pytest.fixture +def simple_case(): + return { + "Sp": np.array([1.0]), + "Scx_true": np.array([0.5]), + "Tn": np.array([3.0]), + "Ti": np.array([1.0]), + } + + +@pytest.fixture +def vector_case(): + return { + "Sp": np.array([1.0, 2.0, 0.5]), + "Scx_true": np.array([0.5, 1.0, 0.2]), + "Tn": np.array([3.0, 4.0, 2.0]), + "Ti": np.array([1.0, 2.0, 1.5]), + } + + +# ============================================================ +# 1. split_ionization_cx — simplified with fixtures +# ============================================================ + +def test_energy_conservation(simple_case): + Sp = simple_case["Sp"] + Scx_true = simple_case["Scx_true"] + Tn = simple_case["Tn"] + Ti = simple_case["Ti"] + + St = 1.5 * (Sp * Tn + Scx_true * (Tn - Ti)) + + _, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(E_ion + E_cx, St, rtol=1e-12, atol=0) + + +def test_known_solution(simple_case): + Sp = simple_case["Sp"] + Scx_true = simple_case["Scx_true"] + Tn = simple_case["Tn"] + Ti = simple_case["Ti"] + + St = 1.5 * (Sp * Tn + Scx_true * (Tn - Ti)) + + Scx, *_ = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(Scx, Scx_true, rtol=1e-12, atol=0) + + +def test_vectorized_consistency(vector_case): + Sp = vector_case["Sp"] + Scx_true = vector_case["Scx_true"] + Tn = vector_case["Tn"] + Ti = vector_case["Ti"] + + St = 1.5 * (Sp * Tn + Scx_true * (Tn - Ti)) + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(Scx, Scx_true, rtol=1e-12, atol=0) + np.testing.assert_allclose(E_ion + E_cx, St, rtol=1e-12, atol=0) + + +def test_handles_equal_temperatures(): + St = np.array([9.0]) + Sp = np.array([2.0]) + Tn = np.array([3.0]) + Ti = np.array([3.0]) + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + assert np.all(np.isfinite(Scx)) + np.testing.assert_allclose(Scx, 0.0, atol=0) + np.testing.assert_allclose(E_cx, 0.0, atol=0) + + +def test_partial_mask_behavior(): + St = np.array([10.0, 10.0]) + Sp = np.array([2.0, 2.0]) + Tn = np.array([3.0, 3.0]) + Ti = np.array([1.0, 3.0]) # second entry degenerate + + Scx, _, _ = split_ionization_cx(St, Sp, Tn, Ti) + + assert Scx[1] == 0.0 + assert np.isfinite(Scx[0]) + + +# ============================================================ +# 2. linear_temperature_mapper +# ============================================================ + +def test_atom_plasma_mapper_returns_new_schema(): + from neutral_coupling.common.temperature_mapping_utils import atom_plasma_cx_mapper + + out = atom_plasma_cx_mapper( + mom="energy", + species="D", + strata_dict={"SUM": np.array([10.0])}, + temperature_values={"Tn": np.array([3.0]), "Ti": np.array([1.0])}, + context={"particle_sources": {"D": np.array([1.0])}}, + ) + + assert "values" in out + assert "conserved_and_constrained" in out + assert set(out["values"].keys()) == {"Tn", "Ti"} + +def test_linear_temperature_mapper(): + mapper = linear_temperature_mapper("Ti") + + arr = np.array([1.0, 2.0]) + strata_dict = {"SUM": arr} + + result = mapper( + mom="density", + species="D", + strata_dict=strata_dict, + temperature_values={}, + context={}, + ) + + assert "values" in result + assert "Ti" in result["values"] + np.testing.assert_array_equal(result["values"]["Ti"], arr) + + +# ============================================================ +# 3. atom_plasma_cx_mapper — behavior +# ============================================================ + +def test_atom_plasma_mapper_non_energy(): + arr = np.array([5.0, 6.0]) + + result = atom_plasma_cx_mapper( + mom="density", + species="D", + strata_dict={"SUM": arr}, + temperature_values={"Tn": 3.0, "Ti": 1.0}, + context={"particle_sources": {"D": np.array([1.0, 1.0])}}, + ) + + np.testing.assert_array_equal(result["values"]["Tn"], arr) + + +def test_atom_plasma_mapper_energy_split(simple_case): + Sp = simple_case["Sp"] + Scx_true = simple_case["Scx_true"] + Tn = simple_case["Tn"] + Ti = simple_case["Ti"] + + St = 1.5 * (Sp * Tn + Scx_true * (Tn - Ti)) + + result = atom_plasma_cx_mapper( + mom="energy", + species="D", + strata_dict={"SUM": St}, + temperature_values={"Tn": Tn, "Ti": Ti}, + context={"particle_sources": {"D": Sp}}, + ) + + E_ion = result["values"]["Tn"] + E_cx = result["values"]["Ti"] + + np.testing.assert_allclose(E_ion + E_cx, St, rtol=1e-12, atol=0) + + +# ============================================================ +# 4. Physics-consistency regression tests +# ============================================================ + +def test_forward_inverse_consistency(vector_case): + kB = 1.0 + + Sp = vector_case["Sp"] + Scx_true = vector_case["Scx_true"] + Tn = vector_case["Tn"] + Ti = vector_case["Ti"] + + St = 1.5 * kB * (Sp * Tn + Scx_true * (Tn - Ti)) + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti, kB=kB) + + np.testing.assert_allclose(Scx, Scx_true, rtol=1e-12, atol=0) + np.testing.assert_allclose(E_ion, 1.5 * kB * Sp * Tn, rtol=1e-12, atol=0) + np.testing.assert_allclose(E_cx, 1.5 * kB * Scx_true * (Tn - Ti), rtol=1e-12, atol=0) + np.testing.assert_allclose(E_ion + E_cx, St, rtol=1e-12, atol=0) + + +def test_no_cx_limit(): + Sp = np.array([1.0]) + Tn = np.array([3.0]) + Ti = np.array([1.0]) + + St = 1.5 * (Sp * Tn) + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(Scx, 0.0, atol=0) + np.testing.assert_allclose(E_cx, 0.0, atol=0) + np.testing.assert_allclose(E_ion, St, rtol=1e-12, atol=0) + + +def test_pure_cx_limit(): + Sp = np.array([0.0]) + Scx_true = np.array([1.5]) + Tn = np.array([4.0]) + Ti = np.array([2.0]) + + St = 1.5 * (Scx_true * (Tn - Ti)) + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(Scx, Scx_true, rtol=1e-12, atol=0) + np.testing.assert_allclose(E_ion, 0.0, atol=0) + np.testing.assert_allclose(E_cx, St, rtol=1e-12, atol=0) + + +def test_thermal_equilibrium_limit(): + Sp = np.array([1.0]) + Tn = Ti = np.array([3.0]) + + St = 1.5 * Sp * Tn + + Scx, E_ion, E_cx = split_ionization_cx(St, Sp, Tn, Ti) + + np.testing.assert_allclose(E_cx, 0.0, atol=0) + np.testing.assert_allclose(E_ion, St, rtol=1e-12, atol=0) + + +# ============================================================ +# 5. Mapper-level physics regression +# ============================================================ + +def test_atom_plasma_mapper_physics_consistency(simple_case): + Sp = simple_case["Sp"] + Scx_true = simple_case["Scx_true"] + Tn = simple_case["Tn"] + Ti = simple_case["Ti"] + + St = 1.5 * (Sp * Tn + Scx_true * (Tn - Ti)) + + result = atom_plasma_cx_mapper( + mom="energy", + species="D", + strata_dict={"SUM": St}, + temperature_values={"Tn": Tn, "Ti": Ti}, + context={"particle_sources": {"D": Sp}}, + ) + + np.testing.assert_allclose(result["values"]["Tn"], 1.5 * Sp * Tn, rtol=1e-12, atol=0) + np.testing.assert_allclose(result["values"]["Ti"], 1.5 * Scx_true * (Tn - Ti), rtol=1e-12, atol=0) diff --git a/tests/test_triangle_mesh.py b/tests/common/test_triangle_mesh.py similarity index 94% rename from tests/test_triangle_mesh.py rename to tests/common/test_triangle_mesh.py index 1947fce..d45b6f1 100644 --- a/tests/test_triangle_mesh.py +++ b/tests/common/test_triangle_mesh.py @@ -1,9 +1,6 @@ -import sys -target_dir = "../common/" -sys.path.insert(0, target_dir) import numpy as np import pytest -from triangle_mesh import triangle_mesh +from neutral_coupling.common.triangle_mesh import triangle_mesh from hypothesis import given, strategies as st @@ -138,4 +135,4 @@ def test_incenter_properties(points): mesh2.cells = mesh.cells mesh2.calc_incenter() - assert np.allclose(mesh2.incenter, mesh.incenter + shift) \ No newline at end of file + assert np.allclose(mesh2.incenter, mesh.incenter + shift) diff --git a/tests/genex/integration/README.md b/tests/genex/integration/README.md new file mode 100644 index 0000000..01b80ca --- /dev/null +++ b/tests/genex/integration/README.md @@ -0,0 +1,57 @@ +# GENE-X integration tests + +These optional Slurm tests run GENE-X together with the checked EIRENE +substitute. They are intended for occasional validation on an HPC system, not +for the normal unit-test suite. Running both tests +simultaneously may cause errors. + +## Environment + +Install this repository in the existing Tor-X environment: + +```bash +source /path/to/torx/env/bin/activate +python -m pip install -e ".[genex]" +``` + +Set the GENE-X build directory before submitting: + +```bash +export GENEX_BUILD_DIR=/path/to/genex/build +``` + +The directory must contain `bin/genex` and `toolchain.sh`. + +The scripts use `$HOME/genex_all/torx/env` by default. Override it when the +Tor-X environment is elsewhere: + +```bash +export TORX_ENV=/path/to/torx/env +``` + +Temporary output uses `NEUTRAL_COUPLING_SCRATCH`, then `PSCRATCH`, then +`SCRATCH`. Set the override only when those system defaults are unsuitable: + +```bash +export NEUTRAL_COUPLING_SCRATCH=/path/to/shared/scratch +``` + +Also update the `#SBATCH` account and email directives in each submission +script for the target system. + +## Running + +Submit from the integration-test directory: + +```bash +cd tests/genex/integration +sbatch submit_summed_temp.sh +sbatch submit_multiple_temps.sh +``` + +If submitting from somewhere else, set `INTEGRATION_DIR` to the absolute path +of `tests/genex/integration` before calling `sbatch`. + +Each job prints its temporary run directory. Large GENE-X mesh and partition +files (~10GB) are deleted after a successful test; failed-run output is preserved in +scratch for diagnosis. The summed_temp=True test may be machine dependent and increasing the number of timesteps in `params_summed_temp.txt` may allow a previously failed run to pass. diff --git a/tests/genex/integration/__init__.py b/tests/genex/integration/__init__.py new file mode 100644 index 0000000..71d9c23 --- /dev/null +++ b/tests/genex/integration/__init__.py @@ -0,0 +1 @@ +"""GENE-X coupling examples and validation harnesses.""" diff --git a/tests/genex/integration/imitation_eirene_checker.py b/tests/genex/integration/imitation_eirene_checker.py new file mode 100644 index 0000000..04ff03c --- /dev/null +++ b/tests/genex/integration/imitation_eirene_checker.py @@ -0,0 +1,769 @@ +import numpy as np +from pathlib import Path +import re +from neutral_coupling.common.eirene_io import eirene +from neutral_coupling.genex_coupling.eirene_interface import status +from neutral_coupling.common import triangle_mesh as triangles +from neutral_coupling.common import b2_io as B2IO +from scipy.constants import elementary_charge +from neutral_coupling.common.eirene_input_parser import EireneInputParser +from neutral_coupling.common.temperature_mapping_utils import default_sparse_temperature_handler + + +COLLISION_TEMPERATURE_CONFIG = { + "atom-plasma": { + "prefix": "Tn_", + "pseudo": "Tn_ATOMS", + "fort": "fort.105", + }, + "molecule-plasma": { + "prefix": "Tm_", + "pseudo": "Tm_MOLECULES", + "fort": "fort.115", + }, + "testion-plasma": { + "prefix": "Tti_", + "pseudo": "Tti_TEST IONS", + "fort": "fort.125", + }, + "plasma-plasma": { + "prefix": "Ti_", + "pseudo": None, + "fort": "fort.145", + }, +} +DEFAULT_TEMPERATURE_COLLISIONS = tuple(COLLISION_TEMPERATURE_CONFIG) + + +def requested_strata_output_order(requested_strata): + """Return the normalized order expected in EIRENE diagnostic files.""" + numbered = sorted( + stratum for stratum in requested_strata if stratum != "SUM" + ) + if "SUM" in requested_strata: + numbered.append("SUM") + return numbered + + +def validate_temperature_collisions(collision_types): + collision_types = tuple(collision_types) + unknown = set(collision_types) - set(COLLISION_TEMPERATURE_CONFIG) + if unknown: + raise ValueError(f"Unknown checked collision types: {sorted(unknown)}") + if len(collision_types) < 2: + raise ValueError("Multiple-temperature checks require at least two collisions") + if len(set(collision_types)) != len(collision_types): + raise ValueError("Checked collision types must be unique") + return collision_types + + +def checked_collision_mappers(collision_types): + """Build strict test mappers for the selected temperature prefixes.""" + collision_types = validate_temperature_collisions(collision_types) + mappers = {} + + for collision in collision_types: + prefix = COLLISION_TEMPERATURE_CONFIG[collision]["prefix"] + pseudo = COLLISION_TEMPERATURE_CONFIG[collision]["pseudo"] + + def mapper( + mom, + species, + strata_dict, + temperature_values, + context, + *, + _prefix=prefix, + _pseudo=pseudo, + _collision=collision, + ): + if "SUM" not in strata_dict: + raise ValueError( + f"Checked {_collision} source for '{species}' has no SUM " + f"stratum; available strata: {list(strata_dict)}" + ) + labels = [ + label + for label in temperature_values + if label.startswith(_prefix) + and label != _pseudo + ] + if len(labels) != 1: + raise ValueError( + f"Expected exactly one '{_prefix}' temperature for the " + f"checked run, found {labels}" + ) + return { + "values": {labels[0]: strata_dict["SUM"]}, + "conserved_and_constrained": True, + } + + mappers[collision] = mapper + + return mappers + + +def checked_sparse_temperature_handler( + temperature, + density, + triangle_points, + *, + threshold, +): + """Fill any sparse pattern; fail if no valid temperature exists.""" + handled = default_sparse_temperature_handler( + temperature, + density, + triangle_points, + threshold=1.0, + ) + if handled is None: + raise ValueError("No positive-density cells for checked temperature") + return handled + +class CheckedRunEirene: + def __init__(self, mode="summed", collision_types=None): + if mode not in {"summed", "multiple_temperatures"}: + raise ValueError(f"Unknown CheckedRunEirene mode: {mode}") + self.mode = mode + if mode == "multiple_temperatures": + self.collision_types = validate_temperature_collisions( + collision_types or DEFAULT_TEMPERATURE_COLLISIONS + ) + else: + self.collision_types = () + self.edat = eirene() + self.prev_norm = None + self.history = [] + self.location_history = {} + self.source_metadata = {} + self.current_density_flat = None + self.pending_source_response = None + self.source_response_history = [] + self.constant_magnitude = None + self.response_check_start = 2 + self.response_check_number = 0 + self.checked_delta_signs = [] + self.checked_density_deltas = [] + self.min_positive_support_cells = 3 + self.min_positive_support_weight_fraction = 0.5 + self.source_sign_buffer = 2 + self.source_sign_blocks = (1, -1, 1, 1) + self.source_sign_block_length = None + self.source_index = 0 + + def __call__(self, timeout, eirene_path, command=None): + # --- Read current GENE-X state (what EIRENE would see) --- + b2dat = B2IO.B2(eirene_path) + nx, ny = b2dat.gmtry["vol"].shape + parser = EireneInputParser(eirene_path / "input.dat") + parser.parse_requested_strata() + parser.parse_species() + ns = len(parser.species["bulk_ions"]) + self.edat.read_ft31( + eirene_path / Path("fort.31"), + nx, + ny, + ns, + ) + self.edat.triangle_mesh = triangles.triangle_mesh(eirene_path) + self.edat.triangle_mesh.calc_incenter() + n = self.edat.fort31["na"] + + # --- Density checks (this is your GENE-X validation) --- + assert np.isfinite(n).all(), "NaNs in GENE-X density" + + norm = np.linalg.norm(n) + self.history.append(norm) + self.current_density_flat = np.asarray(n).reshape(-1).astype(float) + + if self.prev_norm is not None: + # ensure density is evolving + if np.isclose(norm, self.prev_norm, rtol=1e-8): + raise AssertionError("GENE-X density is not evolving between iterations") + + self.prev_norm = norm + self._check_pending_source_response(self.current_density_flat) + + if self.mode == "multiple_temperatures": + self._write_multiple_temperature_sources( + eirene_path, b2dat, n + ) + return status.SUCCESS + + # --- Build synthetic EIRENE response --- + R = self.edat.triangle_mesh.incenter[:,0] + Z = self.edat.triangle_mesh.incenter[:,1] + + source_index = self.source_index + sign = self._summed_source_sign(source_index, eirene_path) + + R0, Z0 = 2.26, 0.0 + sigmasq_z = 0.01 + sigmasq_r = 0.00003 + dt = 1e-7 + + r_plasma = np.mean(b2dat.gmtry["crx"],axis=2) + z_plasma = np.mean(b2dat.gmtry["cry"],axis=2) + plasma_dist = ((r_plasma - R0)**2 + (z_plasma - Z0)**2).ravel() + plasma_source_idx = np.argmin(plasma_dist) + source_density = float(n.ravel()[plasma_source_idx]) + if self.constant_magnitude == None: + amplitude = source_density*10 + self.constant_magnitude = amplitude + else: + amplitude = self.constant_magnitude + + gaussian = np.exp( + -((R - R0)**2) / sigmasq_r + -((Z - Z0)**2) / sigmasq_z + ) + gaussian /= np.max(gaussian) + + unit_conversion = elementary_charge/1e6 + source = amplitude * gaussian * sign / dt + source *= unit_conversion + self._record_expected_source_response( + n, + r_plasma, + z_plasma, + R0, + Z0, + sigmasq_r, + sigmasq_z, + sign, + source_index, + ) + + # --- Source sanity checks --- + assert np.isfinite(source).all(), "NaNs in synthetic EIRENE source" + assert not np.all(source == 0), "Zero source generated" + + # --- Spatial structure checks --- + idx_max = np.argmax(np.abs(source)) + + # Check peak location + dist = np.sqrt((R - R0)**2 + (Z - Z0)**2) + closest_idx = np.argmin(dist) + + assert idx_max == closest_idx or dist[idx_max] < 2 * np.min(dist[dist >= 0]) + + # Check decay: most of domain near zero + threshold = 1e-5 * np.max(np.abs(source)) + fraction_small = np.mean(np.abs(source) < threshold) + + assert fraction_small > 0.9, "Source not sufficiently localized" + + # --- Write fort files --- + output_strata = requested_strata_output_order( + parser.requested_strata + ) + strata_values = [ + source if stratum == "SUM" else np.zeros_like(source) + for stratum in output_strata + ] + self.write_fort_source( + eirene_path / "fort.100", + source, + parser.species["electrons"][0], + strata_values=strata_values, + ) + self.write_fort_source( + eirene_path / "fort.105", + source, + parser.species["bulk_ions"][0], + strata_values=strata_values, + ) + self.source_index += 1 + + return status.SUCCESS + + def _record_expected_source_response( + self, + density, + r_plasma, + z_plasma, + R0, + Z0, + sigmasq_r, + sigmasq_z, + source_sign, + source_index, + ): + density_flat = np.asarray(density, dtype=float).reshape(-1) + source_shape = np.exp( + -((np.asarray(r_plasma).reshape(-1) - R0) ** 2) / sigmasq_r + -((np.asarray(z_plasma).reshape(-1) - Z0) ** 2) / sigmasq_z + ) + if source_shape.shape != density_flat.shape: + raise AssertionError( + "Source response check shape mismatch on EIRENE grid: " + f"source shape {source_shape.shape}, density shape " + f"{density_flat.shape}" + ) + if not np.isfinite(source_shape).all(): + raise AssertionError("Non-finite source footprint in response check") + if np.all(source_shape == 0): + raise AssertionError("Zero source footprint in response check") + + support = source_shape >= 0.1 * np.max(source_shape) + if np.count_nonzero(support) < 3: + support = source_shape > 0 + weights = np.zeros_like(source_shape, dtype=float) + weights[support] = source_shape[support] + weight_sum = np.sum(weights) + if weight_sum <= 0: + raise AssertionError("Empty source support in response check") + weights /= weight_sum + positive_density = density_flat > 0 + positive_support = support & positive_density + positive_support_cells = int(np.count_nonzero(positive_support)) + positive_support_weight_fraction = float(np.sum(weights[positive_density])) + if positive_support_cells < self.min_positive_support_cells: + raise AssertionError( + "Source response footprint does not overlap enough " + "positive-density plasma cells: " + f"{positive_support_cells} positive cells in support" + ) + if ( + positive_support_weight_fraction + < self.min_positive_support_weight_fraction + ): + raise AssertionError( + "Source response footprint is mostly outside positive-density " + "plasma cells: " + f"positive weight fraction={positive_support_weight_fraction}" + ) + + if source_sign == 0: + raise AssertionError("Ambiguous source sign in response check") + + baseline_density = float(np.sum(density_flat * weights)) + if baseline_density <= 0: + raise AssertionError( + "Source response baseline density is not positive: " + f"{baseline_density}" + ) + self.pending_source_response = { + "label": f"source centered at R={R0}, Z={Z0}", + "source_index": int(source_index), + "R": float(R0), + "Z": float(Z0), + "weights": weights, + "sign": float(source_sign), + "baseline_density": baseline_density, + "support_cells": int(np.count_nonzero(support)), + "positive_support_cells": positive_support_cells, + "positive_support_weight_fraction": positive_support_weight_fraction, + } + print( + "recorded source response check:", + "source index=", source_index, + "label=", self.pending_source_response["label"], + "baseline=", baseline_density, + "source sign=", source_sign, + "support cells=", np.count_nonzero(support), + "positive support cells=", positive_support_cells, + "positive support weight fraction=", + positive_support_weight_fraction, + flush=True, + ) + + def _check_pending_source_response(self, density_flat): + if self.pending_source_response is None: + return + + pending = self.pending_source_response + weights = pending["weights"] + current_density = float(np.sum(density_flat * weights)) + previous_density = pending["baseline_density"] + density_delta = current_density - previous_density + expected_sign = pending["sign"] + scale = max(abs(current_density), abs(previous_density), 1.0) + tolerance = 1e-8 * scale + delta_sign = 0.0 if abs(density_delta) <= tolerance else float(np.sign(density_delta)) + self.source_response_history.append( + { + "label": pending["label"], + "source_index": pending["source_index"], + "previous_density": previous_density, + "current_density": current_density, + "density_delta": density_delta, + "density_delta_sign": delta_sign, + "source_sign": expected_sign, + "support_cells": pending["support_cells"], + } + ) + print( + "weighted density response:", + "source index=", pending["source_index"], + "label=", pending["label"], + "previous=", previous_density, + "current=", current_density, + "delta=", density_delta, + "delta sign=", delta_sign, + "source sign=", expected_sign, + "support cells=", pending["support_cells"], + flush=True, + ) + self.pending_source_response = None + if self.response_check_number >= self.response_check_start: + assert abs(density_delta) > tolerance, ( + "GENE-X density did not measurably respond over the source " + "footprint. " + f"Source={pending['label']}, previous density={previous_density}, " + f"current density={current_density}, delta={density_delta}, " + f"source sign={expected_sign}, " + f"support cells={pending['support_cells']}" + ) + self.checked_delta_signs.append(delta_sign) + self.checked_density_deltas.append(density_delta) + self.response_check_number += 1 + + def assert_summed_source_updates_used(self, eirene_path=None): + if self.mode != "summed": + return + + if len(self.checked_delta_signs) < 2: + raise AssertionError( + "Not enough checked density responses to verify source updates: " + f"{self.checked_delta_signs}" + ) + + sign_changes = sum( + current != previous + for previous, current in zip( + self.checked_delta_signs[:-1], + self.checked_delta_signs[1:], + ) + ) + theoretical_updates = self._theoretical_source_updates(eirene_path) + minimum_sign_changes = self._minimum_required_delta_sign_changes( + theoretical_updates + ) + print( + "summed source response sign-change summary:", + "checked signs=", self.checked_delta_signs, + "sign changes=", sign_changes, + "theoretical source updates=", theoretical_updates, + "minimum required sign changes=", minimum_sign_changes, + flush=True, + ) + assert sign_changes >= minimum_sign_changes, ( + "GENE-X density response did not show enough sign changes for the " + "block-sign source updates. " + f"checked signs={self.checked_delta_signs}, " + f"deltas={self.checked_density_deltas}, " + f"sign changes={sign_changes}, " + f"theoretical source updates={theoretical_updates}, " + f"minimum required sign changes={minimum_sign_changes}" + ) + + def _minimum_required_delta_sign_changes(self, theoretical_updates): + return 2 + + def _summed_source_sign(self, source_index, eirene_path): + block_length = self._summed_source_sign_block_length(eirene_path) + if source_index < self.source_sign_buffer: + return 1 + + block_index = (source_index - self.source_sign_buffer) // block_length + block_index = min(block_index, len(self.source_sign_blocks) - 1) + return self.source_sign_blocks[block_index] + + def _summed_source_sign_block_length(self, eirene_path): + if self.source_sign_block_length is not None: + return self.source_sign_block_length + + theoretical_updates = self._theoretical_source_updates(eirene_path) + if theoretical_updates is None: + block_length = 3 + else: + block_length = int( + (theoretical_updates - self.source_sign_buffer) + / len(self.source_sign_blocks) + ) + block_length = max(1, block_length) + + self.source_sign_block_length = block_length + print( + "summed source sign pattern:", + "initial positive buffer=", self.source_sign_buffer, + "source sign blocks=", self.source_sign_blocks, + "block length=", block_length, + "theoretical source updates=", theoretical_updates, + flush=True, + ) + return block_length + + def _theoretical_source_updates(self, eirene_path): + params = self._read_minimal_genex_params(eirene_path) + if params is None: + return None + + dt = params.get("dt") + n_timesteps = params.get("n_timesteps") + update_delta_t = params.get("update_delta_t") + if dt is None or n_timesteps is None or update_delta_t is None: + return None + if update_delta_t <= 0: + return None + return dt * n_timesteps / update_delta_t + + def _read_minimal_genex_params(self, eirene_path): + if eirene_path is None: + return None + + eirene_path = Path(eirene_path) + candidates = [ + eirene_path / "params_summed_temp.txt", + eirene_path / "params_in.txt", + ] + for path in candidates: + if path.exists(): + return self._parse_minimal_genex_params(path) + return None + + def _parse_minimal_genex_params(self, path): + params = {} + pattern = re.compile( + r"^\s*(dt|n_timesteps|update_delta_t)\s*=\s*([^!\s]+)" + ) + for line in Path(path).read_text().splitlines(): + match = pattern.match(line) + if not match: + continue + key, value = match.groups() + value = value.replace("D", "e").replace("d", "e") + if key == "n_timesteps": + params[key] = int(float(value)) + else: + params[key] = float(value) + return params + + def _write_multiple_temperature_sources(self, eirene_path, b2dat, density): + R = self.edat.triangle_mesh.incenter[:, 0] + Z = self.edat.triangle_mesh.incenter[:, 1] + r_plasma = np.mean(b2dat.gmtry["crx"], axis=2).ravel() + z_plasma = np.mean(b2dat.gmtry["cry"], axis=2).ravel() + plasma_points = np.column_stack([r_plasma, z_plasma]) + density_flat = np.asarray(density).reshape(-1) + valid = ( + np.isfinite(plasma_points).all(axis=1) + & np.isfinite(density_flat) + & (density_flat > 0) + ) + if np.count_nonzero(valid) < len(self.collision_types): + raise ValueError( + "Not enough positive-density plasma cells for distinct " + "checked source locations" + ) + valid_indices = np.flatnonzero(valid) + valid_points = plasma_points[valid] + + centered = valid_points - valid_points.mean(axis=0) + _, _, vh = np.linalg.svd(centered, full_matrices=False) + projection = centered @ vh[0] + quantiles = np.linspace(0.15, 0.85, len(self.collision_types)) + target_projection = np.quantile(projection, quantiles) + valid_center_indices = [ + int(np.argmin(np.abs(projection - target))) + for target in target_projection + ] + center_indices = valid_indices[valid_center_indices] + centers = plasma_points[center_indices] + if len(np.unique(center_indices)) != len(center_indices): + raise AssertionError("Could not select distinct source centers") + + separations = np.linalg.norm( + centers[:, None, :] - centers[None, :, :], axis=2 + ) + positive_separations = separations[separations > 0] + minimum_separation = np.min(positive_separations) + widths = np.linspace( + minimum_separation / 10.0, + minimum_separation / 5.0, + len(self.collision_types), + ) + + parser = EireneInputParser(eirene_path / "input.dat") + parser.parse_requested_strata() + parser.parse_species() + bulk_species = parser.species["bulk_ions"] + if len(bulk_species) != 1: + raise ValueError( + "Checked multiple-temperature mode requires one bulk ion; " + f"found {bulk_species}" + ) + species_name = bulk_species[0] + self._write_checked_fort46( + eirene_path / "fort.46", + parser, + R, + Z, + ) + + selected_forts = { + COLLISION_TEMPERATURE_CONFIG[collision]["fort"] + for collision in self.collision_types + } + for config in COLLISION_TEMPERATURE_CONFIG.values(): + if config["fort"] not in selected_forts: + (eirene_path / config["fort"]).unlink(missing_ok=True) + + source_sign = 1.0 + unit_conversion = elementary_charge / 1e6 + dt = 1e-7 + + for index, (collision, center, width, plasma_index) in enumerate( + zip(self.collision_types, centers, widths, center_indices) + ): + gaussian = np.exp( + -( + (R - center[0]) ** 2 + + (Z - center[1]) ** 2 + ) + / width ** 2 + ) + gaussian /= np.max(gaussian) + local_density = density_flat[plasma_index] + amplitude = local_density * (index + 1) * 10.0 + source = ( + amplitude * gaussian * source_sign / dt * unit_conversion + ) + assert np.isfinite(source).all() + assert np.any(source != 0) + + history = self.location_history.setdefault(collision, []) + history.append(float(local_density)) + self.source_metadata[collision] = { + "center": center.copy(), + "width": float(width), + "triangle_peak": int(np.argmax(np.abs(source))), + "plasma_index": plasma_index, + } + filename = COLLISION_TEMPERATURE_CONFIG[collision]["fort"] + output_strata = requested_strata_output_order( + parser.requested_strata + ) + strata_values = [ + source if stratum == "SUM" else np.zeros_like(source) + for stratum in output_strata + ] + self.write_fort_source( + eirene_path / filename, + source, + species_name, + collision=collision, + strata_values=strata_values, + ) + + def _write_checked_fort46(self, filepath, parser, R, Z): + """Write deterministic, spatially varying neutral temperatures.""" + ntri = R.size + radial = np.divide( + R - np.min(R), + np.ptp(R), + out=np.zeros_like(R), + where=np.ptp(R) > 0, + ) + vertical = np.divide( + Z - np.min(Z), + np.ptp(Z), + out=np.zeros_like(Z), + where=np.ptp(Z) > 0, + ) + coordinate = radial + 0.5 * vertical + class_data = { + "a": ("atoms", "atom labels", 10.0), + "m": ("molecules", "molecule labels", 30.0), + "i": ("test_ions", "ion labels", 50.0), + } + + fort46 = { + "ntri": ntri, + "ver": 20170930, + "label": "CHECKED", + "volumes": np.ones((ntri, 1)), + "pux": np.zeros((ntri, 1)), + "puy": np.zeros((ntri, 1)), + "pvx": np.zeros((ntri, 1)), + "pvy": np.zeros((ntri, 1)), + } + for key, (particle_class, labels_key, offset) in class_data.items(): + labels = parser.species[particle_class] + count = len(labels) + fort46[labels_key] = [f"{label}\n" for label in labels] + fort46[{"a": "natm", "m": "nmol", "i": "nion"}[key]] = count + density = np.empty((ntri, count)) + energy = np.empty((ntri, count)) + for index in range(count): + density[:, index] = 1e17 * ( + 1.0 + 0.1 * coordinate + 0.05 * index + ) + temperature = ( + offset + 5.0 * (index + 1) * coordinate + ) * elementary_charge + energy[:, index] = density[:, index] * temperature + fort46["pden" + key] = density + fort46["eden" + key] = energy + for component in ("vx", "vy", "vz"): + fort46[component + "den" + key] = np.zeros( + (ntri, count) + ) + + self.edat.fort46 = fort46 + self.edat.write_ft46(filepath) + + def write_fort_source( + self, + filepath, + values, + species_name, + collision="atom-plasma", + strata_values=None, + ): + """ + values: array of length Ntri (triangle-ordered) + species_name: "ELECTRONS" or ion name + """ + if strata_values is None: + strata_values = [values] + + with open(filepath, "w") as f: + for block_values in strata_values: + Ntri = len(block_values) + # Header + f.write(" ========================================================================\n") + f.write(" ========================================================================\n") + f.write( + f" PARTICLE SOURCE FROM {collision.upper()} INTERACTION\n" + ) + f.write(f" {species_name}\n") + f.write(" AMP*CM**-3\n") + f.write(" ========================================================================\n") + f.write(" ========================================================================\n") + f.write( + f"{Ntri+1:10d} 1 1 1" + f"{Ntri+1:10d}\n" + ) + + # Body + for i, val in enumerate(block_values, start=1): + f.write(f"{i:10d} 0 {val: .6E}\n") + + # Footer + f.write( + "================================================" + "========================\n" + ) + f.write(" AVERAGE VALUE 0.0000E+00\n") + f.write( + "================================================" + "========================\n" + ) + f.write(" ADDITIONAL CELLS\n") + f.write( + "================================================" + "========================\n" + ) diff --git a/tests/genex/integration/imitation_eirene_driver.py b/tests/genex/integration/imitation_eirene_driver.py new file mode 100644 index 0000000..c401152 --- /dev/null +++ b/tests/genex/integration/imitation_eirene_driver.py @@ -0,0 +1,333 @@ +import numpy as np +from pathlib import Path +from neutral_coupling.genex_coupling.write_netcdf import write_sources_nc +from neutral_coupling.genex_coupling.genex_eirene_coupling import main +from neutral_coupling.common.temperature_mapping_utils import ( + default_single_species_pseudo_temperature_handler, + default_sparse_temperature_handler, +) +from imitation_eirene_checker import ( + CheckedRunEirene, + COLLISION_TEMPERATURE_CONFIG, + DEFAULT_TEMPERATURE_COLLISIONS, + checked_collision_mappers, + checked_sparse_temperature_handler, + validate_temperature_collisions, +) +import os +import psutil +from functools import partial +from netCDF4 import Dataset +import time +import subprocess +import cProfile +import pstats +import dask +import traceback +import sys + +dask.config.set(scheduler='synchronous') + +def test_full_coupling( + tmp_path, + override, + temperature_mode="summed", + collision_types=None, + genex_path = "/pscratch/sd/j/jonroelt/source_testing/3D_source/full_workflow_test", + eirene_path = None, + read_mode="averaged", +): + """ + Test of full coupling with analytic replacement of Eirene. Checks that files + are passed correctly and GENE-X data is loaded correctly. If + temperature_mode="summed", checks that the sources are updated over time. + If temperature_mode="multiple_temperatures", checks that the multiple + temperatures are loaded into GENE-X (by change in density). + + tmp_path - Where the sources are written to + override - If true, overrides selection of time slice in GENE-X data. True + selects a monotonically increasing time slice starting at 1, so + GENE-X can be replaced with an already created set of data. + temperature_mode - Whether to sum sources or split by temperature + collision_types - Which Eirene collision types to use (i.e. atom-plasma) + genex_path - Full path directory with GENE-X run data + eirene_path - Full path to directory with eirene input files. + """ + from types import SimpleNamespace + print("=== PYTHON ENTRY REACHED ===", flush=True) + pid = int(Path("genex.pid").read_text()) + if eirene_path == None: + eirene_path = genex_path + "/eirene_setup_files" + + if temperature_mode == "multiple_temperatures": + collision_types = validate_temperature_collisions( + collision_types or DEFAULT_TEMPERATURE_COLLISIONS + ) + elif temperature_mode == "summed": + collision_types = () + else: + raise ValueError(f"Unknown temperature mode: {temperature_mode}") + + checked_runner = CheckedRunEirene( + mode=temperature_mode, + collision_types=collision_types or None, + ) + print(f"Using file from genex_path: {genex_path}", flush=True) + try: + args = SimpleNamespace( + pid=pid, + MAX_TIMEOUTS=1, + eirene_time=1, + SumTemp=temperature_mode == "summed", + filepattern=tmp_path + "input_sources", + genex_time_index_override=override, + genex_path=genex_path, + eirene_path=eirene_path, + eirene_command="pwd", + genex_read_mode=read_mode, + genex_read_attempts=6, + genex_retry_delay=0.5, + genex_retry_max_delay=10.0, + ) + + deps = SimpleNamespace( + run_eirene=checked_runner, + write_nc=partial( + checked_write_nc, + mode=temperature_mode, + collision_types=collision_types, + ), + killpg=lambda pid, sig: cancel_slurm_job(), + sleep=lambda x: time.sleep(0.1), + replace=os.replace, + pid_exists=psutil.pid_exists, + collision_mappers=( + checked_collision_mappers(collision_types) + if collision_types else None + ), + sparse_temperature_handler=( + checked_sparse_temperature_handler + if collision_types + else default_sparse_temperature_handler + ), + pseudo_temperature_handler=( + default_single_species_pseudo_temperature_handler + ), + ) + + profiler = cProfile.Profile() + profiler.enable() + print("Calling main...", flush=True) + main(args, deps=deps) + profiler.disable() + + # Check if GENEX is still alive + if psutil.pid_exists(pid): + # This should not happen → signal a bug, not normal cleanup + print("ERROR: main() returned but GENEX is still running", flush=True) + cancel_slurm_job() + kill_tree(pid) + raise RuntimeError("Invariant violated: GENEX still running after main()") + else: + print("Clean completion: leaving job to exit normally.", flush=True) + + # --- post-run checks --- + assert len(checked_runner.history) > 1 + + # ensure actual variation (not just noise) + rounded = np.round(checked_runner.history, 10) + assert len(set(rounded)) > 1, "Density did not meaningfully change" + if collision_types: + for collision in collision_types: + values = checked_runner.location_history[collision] + assert len(values) > 1 + assert not np.allclose( + values[1:], values[:-1], rtol=1e-8, atol=0.0 + ), f"Density did not evolve near the {collision} source" + else: + checked_runner.assert_summed_source_updates_used(eirene_path) + + stats = pstats.Stats(profiler) + stats.sort_stats("cumtime") + stats.print_stats(30) + + except Exception: + print("Python error: canceling job...", flush=True) + traceback.print_exc() + sys.stderr.flush() + cancel_slurm_job() + kill_tree(pid) + raise # preserve failure for Slurm + +def checked_write_nc( + filename, + interp_sources, + dim_RZ, + temperature_values=None, + write_temperature=False, + *, + mode="summed", + collision_types=(), +): + + # --- check BEFORE writing --- + source_by_temperature = {} + for field, species_dict in interp_sources.items(): + for species, temperature_dict in species_dict.items(): + for temperature, values in temperature_dict.items(): + arr = np.asarray(values) + assert np.isfinite(arr).all(), ( + f"NaNs in interpolated sources " + f"({field}, {species}, {temperature})" + ) + assert np.any(arr != 0), ( + f"Degenerate zero field " + f"({field}, {species}, {temperature})" + ) + source_by_temperature.setdefault(temperature, []).append( + (field, species, arr) + ) + + if mode == "summed": + assert set(source_by_temperature) == {"SUM"} + _check_summed_source_signs(source_by_temperature["SUM"]) + else: + assert write_temperature + assert temperature_values is not None + expected_labels = {} + for collision in collision_types: + prefix = COLLISION_TEMPERATURE_CONFIG[collision]["prefix"] + labels = [ + label + for label in source_by_temperature + if label is not None and label.startswith(prefix) + ] + assert len(labels) == 1, ( + f"Expected one {prefix} source group, found {labels}" + ) + expected_labels[collision] = labels[0] + + assert set(source_by_temperature) == set(expected_labels.values()) + temperature_arrays = [] + for collision, label in expected_labels.items(): + temperature = np.asarray(temperature_values[label]) + assert temperature.shape == (1, dim_RZ) + assert np.isfinite(temperature).all(), ( + f"{collision} temperature '{label}' contains non-finite values" + ) + assert np.ptp(temperature) > 0, ( + f"{collision} temperature is not spatially varying" + ) + for _, _, source in source_by_temperature[label]: + support = np.abs(source) > 1e-5 * np.max(np.abs(source)) + assert np.any(support) + supported_temperature = temperature[support] + assert np.isfinite(supported_temperature).all() + if supported_temperature.size > 1: + scale = np.max(np.abs(supported_temperature)) + assert np.ptp(supported_temperature) > 1e-12 * scale, ( + f"{collision} temperature does not vary across its " + "source support" + ) + temperature_arrays.append(temperature) + + for first in range(len(temperature_arrays)): + for second in range(first + 1, len(temperature_arrays)): + assert not np.allclose( + temperature_arrays[first], + temperature_arrays[second], + rtol=1e-8, + atol=0.0, + ), "Two checked temperature groups are spatially identical" + + # call real writer + write_sources_nc( + filename, + interp_sources, + dim_RZ, + temperature_values=temperature_values, + write_temperature=write_temperature, + ) + + if mode == "summed": + _check_written_summed_sources(filename, source_by_temperature["SUM"]) + else: + with Dataset(filename) as nc: + ids = [] + for label, entries in source_by_temperature.items(): + group = nc.groups[f"temperature_{label}"] + ids.append(group.temperature_id) + np.testing.assert_allclose( + group.variables["temperature"][:], + temperature_values[label], + ) + for field, species, expected in entries: + np.testing.assert_allclose( + group.groups[species].variables[field][:], + expected, + ) + assert len(ids) == len(set(ids)) + + +def _source_sign_summary(values): + arr = np.asarray(values, dtype=float) + magnitude = np.abs(arr) + max_abs = float(np.max(magnitude)) + active = magnitude > 1e-12 * max_abs + if not np.any(active): + raise AssertionError("No active source cells found") + active_values = arr[active] + signs = np.sign(active_values) + if np.any(signs != signs[0]): + raise AssertionError( + "Mixed signs found in active source cells: " + f"min={np.min(active_values)}, max={np.max(active_values)}" + ) + return { + "sign": float(signs[0]), + "min": float(np.min(arr)), + "max": float(np.max(arr)), + "sum": float(np.sum(arr)), + "active_cells": int(np.count_nonzero(active)), + } + + +def _check_summed_source_signs(entries): + particle_signs = [] + for field, species, values in entries: + if field != "particle": + continue + summary = _source_sign_summary(values) + particle_signs.append(summary["sign"]) + if not particle_signs: + raise AssertionError("No particle sources found in summed source file") + if len(set(particle_signs)) != 1: + raise AssertionError( + f"Summed particle sources disagree in sign: {particle_signs}" + ) + + +def _check_written_summed_sources(filename, entries): + with Dataset(filename) as nc: + group = nc.groups["temperature_SUM"] + for field, species, expected in entries: + written = group.groups[species].variables[field][:] + np.testing.assert_allclose(written, expected) + +def kill_tree(pid): + try: + parent = psutil.Process(pid) + children = parent.children(recursive=True) + for p in children: + p.kill() + parent.kill() + except psutil.NoSuchProcess: + pass + +def cancel_slurm_job(): + job_id = os.environ.get("SLURM_JOB_ID") + if job_id is not None: + subprocess.run(["scancel", job_id]) + time.sleep(1) + else: + raise RuntimeError("Not running inside a SLURM job") diff --git a/tests/genex/integration/input_files/D3D_184833_t4.800.nc b/tests/genex/integration/input_files/D3D_184833_t4.800.nc new file mode 100644 index 0000000..7624976 Binary files /dev/null and b/tests/genex/integration/input_files/D3D_184833_t4.800.nc differ diff --git a/tests/genex/integration/input_files/b2fgmtry 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a/tests/genex/integration/input_files/input.dat b/tests/genex/integration/input_files/input.dat new file mode 100644 index 0000000..9972f4b --- /dev/null +++ b/tests/genex/integration/input_files/input.dat @@ -0,0 +1,718 @@ +* EIRENE input file generated with uinp v. 2.2 +* Created with SOLPS-ITER Uinp version 3.0.10-23-g70321020-dirty +*** 1. Data for operating mode + -1 1 100 30401 1 1 0 1 0 0 + -1 1 0 1 1 9 1 0 +TFFTF FFFFF TFFTF FTTTF +CFILE AMJUEL Database/AMdata/amjuel.tex +CFILE HYDHEL Database/AMdata/hydhel.tex +CFILE SPUTER Database/Surfacedata/SPUTER +CFILE TRIM Database/Surfacedata/TRIM/trim.dat +CFILE AMMONX Database/AMdata/AMMONX_Arrh-elast.tex +*** 2. Data for standard mesh + 6 1 1 +T +FFFFT FFF + 37 1 196 6 0 + 0.00000E+00 0.00000E+00 0.00000E+00 +T +FFF + 196 0 0 0 + 0.00000E+00 1.00000E+00 0.00000E+00 0.00000E+00 +F +TFF + 0 0 0 0 + 0.00000E+00 0.00000E+00 1.08917E+03 0.00000E+00 0.00000E+00 +F +** 2e. Data for additional cells outside standard mesh +T + 4 + 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 +*** 3a. Data for non-default standard surfaces + 12 +* 1 : Core side 1 + 1 1 1 26 74 0 0 0 0 + 2 2 0 0 0 6 0 0 0 0 +* 2 : Core side 2 + 2 1 1 123 175 0 0 0 0 + 2 2 0 0 0 6 0 0 0 0 +* 3 : Target 1 + 3 2 1 1 37 0 0 0 0 + 1 2 0 0 0 6 0 0 0 0 +SURFMOD_1_CARBON_SPT_696K +* 4 : Target 2 + 4 2 99 1 37 0 0 0 0 + 1 2 0 0 0 6 0 0 0 0 +SURFMOD_1_CARBON_SPT_696K +* 5 : Target 3 + 5 2 102 1 37 0 0 0 0 + 1 2 0 0 0 6 0 0 0 0 +SURFMOD_1_CARBON_SPT_696K +* 6 : Target 4 + 6 2 196 1 37 0 0 0 0 + 1 2 0 0 0 6 0 0 0 0 +SURFMOD_1_CARBON_SPT_696K +* 7 : PFR side 1 + 7 1 1 1 25 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -4 +* 8 : PFR side 2 + 8 1 1 75 99 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -2 +* 9 : PFR side 3 + 9 1 1 102 122 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -2 +* 10 : PFR side 4 + 10 1 1 176 196 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -4 +* 11 : Outer side 1 + 11 1 37 1 99 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -1 +* 12 : Outer side 2 + 12 1 37 102 196 0 0 0 0 + -3 0 0 0 0 6 0 0 0 -3 +*** 3b. 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1.78600E+02-1.17400E+02-1.00000E+20 2.13400E+02-9.73000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 17 : 18 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.13400E+02-9.73000E+01-1.00000E+20 2.37700E+02-3.89000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 18 : 19 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.37700E+02-3.89000E+01-1.00000E+20 2.35300E+02-4.00000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 19 : 20 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.35300E+02-4.00000E+01-1.00000E+20 2.35200E+02 4.00000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 20 : 21 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.35200E+02 4.00000E+01-1.00000E+20 2.37700E+02 3.89000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 21 : 22 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.37700E+02 3.89000E+01-1.00000E+20 2.12800E+02 9.93000E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 22 : 23 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.12800E+02 9.93000E+01-1.00000E+20 2.07000E+02 1.04000E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 23 : 24 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 2.07000E+02 1.04000E+02-1.00000E+20 1.78500E+02 1.07700E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 24 : 25 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.78500E+02 1.07700E+02-1.00000E+20 1.64700E+02 1.07700E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 25 : 26 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37907E+02 1.20129E+02-1.00000E+20 1.37549E+02 1.23301E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 26 : 27 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37549E+02 1.23301E+02-1.00000E+20 1.37549E+02 1.26729E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 27 : 28 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37549E+02 1.26729E+02-1.00000E+20 1.37883E+02 1.31000E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 28 : 29 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37883E+02 1.31000E+02-1.00000E+20 1.41900E+02 1.31000E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 29 : 30 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.41900E+02 1.31000E+02-1.00000E+20 1.41900E+02 1.34800E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 30 : 31 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.41900E+02 1.34800E+02-1.00000E+20 1.34841E+02 1.34786E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 31 : 32 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.28013E+02 1.34807E+02-1.00000E+20 1.28000E+02 1.33100E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 32 : 33 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.28000E+02 1.33100E+02-1.00000E+20 1.23900E+02 1.23800E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 33 : 34 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.23900E+02 1.23800E+02-1.00000E+20 1.20900E+02 1.20200E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 34 : 35 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.20900E+02 1.20200E+02-1.00000E+20 1.18100E+02 1.18300E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 35 : 36 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.18100E+02 1.18300E+02-1.00000E+20 1.11485E+02 1.17457E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 36 : 37 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.11485E+02 1.17457E+02-1.00000E+20 1.04228E+02 1.17353E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 37 : 38 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.04228E+02 1.17353E+02-1.00000E+20 1.02900E+02 1.21700E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 38 : 39 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.60392E+02 1.09014E+02-1.00000E+20 1.56112E+02 1.10060E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 39 : 40 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.56112E+02 1.10060E+02-1.00000E+20 1.54952E+02 1.10338E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 40 : 41 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.54952E+02 1.10338E+02-1.00000E+20 1.52119E+02 1.11020E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 41 : 42 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.52119E+02 1.11020E+02-1.00000E+20 1.50465E+02 1.11822E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 42 : 43 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.50465E+02 1.11822E+02-1.00000E+20 1.49802E+02 1.12565E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 43 : 44 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.49802E+02 1.12565E+02-1.00000E+20 1.50090E+02 1.16355E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 44 : 45 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.50090E+02 1.16355E+02-1.00000E+20 1.49655E+02 1.20591E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 45 : 46 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.49655E+02 1.20591E+02-1.00000E+20 1.49671E+02 1.21405E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 46 : 47 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.49671E+02 1.21405E+02-1.00000E+20 1.50302E+02 1.23691E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 47 : 48 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.50302E+02 1.23691E+02-1.00000E+20 1.48406E+02 1.24722E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 48 : 49 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.48406E+02 1.24722E+02-1.00000E+20 1.43554E+02 1.19030E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 49 : 50 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.43554E+02 1.19030E+02-1.00000E+20 1.41778E+02 1.16945E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 50 : 51 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.39109E+02 1.16880E+02-1.00000E+20 1.37907E+02 1.20129E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 51 : 52 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.41778E+02 1.16945E+02-1.00000E+20 1.41175E+02 1.16622E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 52 : 53 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.41175E+02 1.16622E+02-1.00000E+20 1.40225E+02 1.16367E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 53 : 54 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.39575E+02 1.16482E+02-1.00000E+20 1.39109E+02 1.16880E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 54 : 55 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.40225E+02 1.16367E+02-1.00000E+20 1.39575E+02 1.16482E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 55 : 56 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.64700E+02 1.07700E+02-1.00000E+20 1.60392E+02 1.09014E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 56 : 57 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -1 + 1.01600E+02 1.01499E+02-1.00000E+20 1.01600E+02 7.91002E+01 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 57 : 58 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 0 + 1.01600E+02 1.13800E+02-1.00000E+20 1.01600E+02 1.13565E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 58 : 59 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -1 + 1.01600E+02 1.13565E+02-1.00000E+20 1.01600E+02 1.01499E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 59 : 77 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -1 + 1.01600E+02-1.00430E+02-1.00000E+20 1.01602E+02-1.18204E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 60 : 78 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 0 + 1.33406E+02-1.36320E+02-1.00000E+20 1.34359E+02-1.36320E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 61 : 79 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -4 + 1.01600E+02-1.18809E+02-1.00000E+20 1.01600E+02-1.22300E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 62 : 80 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.34359E+02-1.36320E+02-1.00000E+20 1.42000E+02-1.36300E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 63 : 81 - target edge (to be modified by GEOUSR) + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -2 + 1.33731E+02 1.34786E+02-1.00000E+20 1.28013E+02 1.34807E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 64 : 82 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 0 + 1.34841E+02 1.34786E+02-1.00000E+20 1.33731E+02 1.34786E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 65 : 85 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -4 + 1.01600E+02-1.22300E+02-1.00000E+20 1.06369E+02-1.27095E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 66 : 86 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37200E+02-1.32900E+02-1.00000E+20 1.37206E+02-1.30448E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 67 : 87 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -4 + 1.10302E+02-1.31171E+02-1.00000E+20 1.15300E+02-1.36300E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 68 : 88 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37348E+02-1.28391E+02-1.00000E+20 1.37608E+02-1.27057E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 69 : 89 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.37608E+02-1.27057E+02-1.00000E+20 1.38182E+02-1.26152E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 70 : 90 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.38182E+02-1.26152E+02-1.00000E+20 1.38887E+02-1.25520E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 71 : 91 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.41128E+02-1.25003E+02-1.00000E+20 1.57000E+02-1.25000E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +* 72 : 92 + 2.00000E+00 1.00000E+00 1.00000E+00 1.00000E-05 + 1 1 0 0 0 1 0 0 0 -3 + 1.38887E+02-1.25520E+02-1.00000E+20 1.39763E+02-1.25003E+02 1.00000E+20 +SURFMOD_3_CARBON_SPT_348K +*** 4. Data for species and atomic physics module +** Reactions + 18 + 1 AMMONX H.2 R-H-H EL 1 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 2 AMMONX H.2 R-H-H2 EL 2 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 3 AMJUEL H.4 2.1.5 EI 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 4 AMJUEL H.10 2.1.5 EI 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 5 HYDHEL H.1 3.1.8 CX 1 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 5 HYDHEL H.3 3.1.8 CX 1 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 6 AMMONX H.2 R-H2-H EL 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 7 AMMONX H.2 R-H2-H2 EL 2 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 8 AMJUEL H.4 2.2.9 EI 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 9 AMJUEL H.4 2.2.5g DS 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 10 AMJUEL H.4 2.2.10 DS 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 11 AMJUEL H.0 0.3T EL 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 11 AMJUEL H.1 0.3T EL 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 11 AMJUEL H.3 0.3T EL 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 12 AMJUEL H.2 3.2.3 CX 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 13 AMJUEL H.4 2.2.12 DS 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 14 AMJUEL H.4 2.2.11 EI 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 15 AMJUEL H.4 2.2.14 DS 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 16 AMJUEL H.8 2.2.14 DS 0 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 17 AMJUEL H.4 2.1.8 RC 0 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 18 AMJUEL H.10 2.1.8 RC 0 1 1.36000E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +** 4a. Neutral atom species + 1 + 1 D 2 1 1 0 1 -1 0 4 0 0 0 + 1 214 111 214 1001 0 111 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 + 2 314 111 314 1001 0 112 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 + 3 115 114 0 30000 0 0 + 4.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 + 5 114 111 114 1001 0 0 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 +** 4b. Neutral molecule species + 1 + 1 D2 4 2 2 0 0 1 0 7 0 0 0 1 + 6 414 112 414 1001 0 111 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 7 514 112 514 1001 0 112 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 8 115 113 0 0 0 0 +-1.54000E+01 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 9 115 121 0 0 0 0 +-1.05000E+01 0.00000E+00 3.00000E+00 3.00000E+00 1.00000E+00 + 10 115 111 114 0 0 0 +-2.50000E+01 0.00000E+00 5.00000E+00 5.00000E+00 1.00000E+00 + 11 114 114 112 1001 0 0 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 12 114 111 113 1001 0 0 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 +** 4c. Test ion species + 1 + 1 D2+ 4 2 2 1 0 -1 0 3 -1 0 0 1 + 13 115 111 114 0 0 0 +-1.04000E+01 0.00000E+00 4.30000E+00 4.30000E+00 1.00000E+00 + 14 115 124 0 0 0 0 +-1.55000E+01 0.00000E+00 2.50000E-01 2.50000E-01 1.00000E+00 + 15 115 121 0 30300 0 0 + 1.60000E+01 0.00000E+00 1.60000E+01 0.00000E+00 1.00000E+00 +*** 5. Data for plasma background +** 5a. Bulk ion species + 5 + 1 ions 2 1 1 1 1 -1 0 1 0 0 0 0 0 + 17 115 111 0 30000 + 1.80000E+01 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 2 D(B) 2 1 1 0 1 -1 0 0 0 0 0 0 0 + 3 D2D(B) 2 1 1 0 1 -1 0 0 0 0 0 0 0 + 4 DD2(B) 4 2 2 0 0 1 0 0 0 0 0 0 0 + 5 D2(B) 4 2 2 0 0 1 0 0 0 0 0 0 0 +** 5b. Plasma background data + 6 6 6 6 6 6 0 0 0 0 9 0 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +*** 6a. General data for reflection model +T +cpath modules/Eirene/Database/Surfacedata/TRIM/ +D_on_C + 1.00000E+00 + 1.00000E+00 + 1.00000E+00 + 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 1.00000E+00 5.00000E+01 1.00000E-01 0.00000E+00 0.00000E+00 0.00000E+00 +SURFMOD_1_CARBON_SPT_696K + 1 12 0 0 1 0 + 1.20600E+03-6.00000E-02 0.00000E+00 0.00000E+00 0.00000E+00-1.00000E+00 + 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 5.00000E-01 1.00000E+00 + 1.00000E+00 2.00000E-02 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 +SURFMOD_2_CARBON_SPT_PUMP_348K + 1 12 0 0 1 0 + 1.20600E+03-3.00000E-02 0.00000E+00 0.00000E+00 0.00000E+00-1.00000E+00 + 1.00000E+00 7.00000E-01 1.00000E+00 1.00000E+00 5.00000E-01 1.00000E+00 + 1.00000E+00 2.00000E-02 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 +SURFMOD_3_CARBON_SPT_348K + 1 12 0 0 1 0 + 1.20600E+03-3.00000E-02 0.00000E+00 0.00000E+00 0.00000E+00-1.00000E+00 + 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 5.00000E-01 1.00000E+00 + 1.00000E+00 2.00000E-02 0.00000E+00 0.00000E+00 1.00000E+00 0.00000E+00 +*** 7. Data for primary sources, nstrai strata + 11 + 6 6 6 6 6 6 6 6 6 6 -1 + 5.00000E-01 1.00000E-01 +* 11 : Checked synthetic source D +FFFFF + 7000 4001 6 1 0 + 1.00000E+00 0.00000E+00 0 0 0 0 0 0 0 0 +FFFTF + 1 +FFFTF + 1 + 11 0 0 0 0 0 0 0 0 + 1.00000E+00 1.40000E+02 1.00000E+00 0.00000E+00 0.00000E+00 + 0 0 0 0 0 0 0 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +*** 8. Additional data for specific zones + 0 +*** 9. Data for statistic and non-analog model +FFFFF FFFFF FFF + 0 + 0 0 0 0 0 + 1.00000E+03 1.00000E-02 0.00000E+00 + 2.00000E+00 +** Standard deviation + 0 0 0 0 +*** 10. Data for additional tallies + 8 0 0 0 0 0 +** 10a. Volume tallies - tracklength estimator + 1 1 0 1 +RADIAL PARTICLE FLUXES, VOLUME-AVERAGED +D ATOMS #/CM**2/S + 1 1 0 2 +RADIAL PARTICLE FLUXES, VOLUME-AVERAGED +D2 MOLECULES #/CM**2/S + 1 1 0 1 +RADIAL ENERGY FLUXES, VOLUME-AVERAGED +D ATOMS EV/CM**2/S + 1 1 0 2 +RADIAL ENERGY FLUXES, VOLUME-AVERAGED +D2 MOLECULES #/CM**2/S + 1 1 0 1 +PARALLEL PARTICLE FLUXES, VOLUME-AVERAGED +D ATOMS #/CM**2/S + 1 1 0 2 +PARALLEL PARTICLE FLUXES, VOLUME-AVERAGED +D2 MOLECULES + 1 1 0 1 +PARALLEL ENERGY FLUXES, VOLUME-AVERAGED +D ATOMS EV/CM**2/S + 1 1 0 2 +PARALLEL ENERGY FLUXES, VOLUME-AVERAGED +D2 MOLECULES EV/CM**2/S +** 10b. Volume tallies - collisional estimator +** 10c. Volume tallies - algebraic expressions +** 10d. Surface tallies +** 10e. Surface tallies - algebraic expressions +** 10f. Data for energy spectra +*** 11. Data for numerical and graphical output +FFFFF FFFFF FFFFF FFFFF FFFFF FFFFF FFFFF F +TFFFF FFFFF FTF + 62 1 + 9 2 0 0 100 + 10 2 0 0 101 + 11 2 0 0 102 + 12 2 0 0 103 + 13 2 0 0 104 + 14 2 0 0 105 + 15 2 0 0 110 + 16 2 0 0 111 + 17 2 0 0 112 + 18 2 0 0 113 + 19 2 0 0 114 + 20 2 0 0 115 + 21 2 0 0 120 + 22 2 0 0 121 + 23 2 0 0 122 + 24 2 0 0 123 + 25 2 0 0 124 + 26 2 0 0 125 + 27 2 0 0 130 + 28 2 0 0 131 + 29 2 0 0 132 + 30 2 0 0 133 + 31 2 0 0 134 + 32 2 0 0 135 + 75 2 0 0 141 + 76 2 0 0 142 + 77 2 0 0 143 + 78 2 0 0 144 + 79 2 0 0 145 + 97 2 0 0 205 + 98 2 0 0 215 + 99 2 0 0 225 + 100 2 0 0 235 + 33 2 0 0 300 + 34 2 0 0 301 + 35 2 0 0 302 + 36 2 0 0 303 + 37 2 0 0 304 + 38 2 0 0 305 + 39 2 0 0 310 + 40 2 0 0 311 + 41 2 0 0 312 + 42 2 0 0 313 + 43 2 0 0 314 + 44 2 0 0 315 + 45 2 0 0 320 + 46 2 0 0 321 + 47 2 0 0 322 + 47 2 0 0 323 + 49 2 0 0 324 + 50 2 0 0 325 + 51 2 0 0 330 + 52 2 0 0 331 + 53 2 0 0 332 + 54 2 0 0 333 + 55 2 0 0 334 + 56 2 0 0 335 + 80 2 0 0 341 + 81 2 0 0 342 + 82 2 0 0 343 + 83 2 0 0 344 + 84 2 0 0 345 + 0 +FFFFF FFFFF FFFFF F + 1 37 1 1 196 1 0 0 0 0 +F 0 +F 0 +F 0 +F 0 +F 0 +F 0 +F 0 +F 0 + 1.42342E+02 1.42342E+02 1.68900E+02-7.56355E-01 0.00000E+00 + 1.00000E+01 1.00000E+01 0.00000E+00 0.00000E+00 1.00000E+01 1.00000E+01 + 1.00000E+01 1.00000E+01 0.00000E+00 + 0 0 0 0 0 0 0 0 0 0 2 + 0 +*** 12. Data for diagnostic module +DEFINE_LINES + 0 1 + 0 0 0 0 0 0 0 0 +*** 13. Data for nonlinear and time dep. option + 50000 -1 0 + 0 1 + 1.00000E+02 0.00000E+00 +** 13a. Data for snapshot tallies + 0 +*** 14. Data for interfacing routine "infusr" +FTFFT F + 1 0 1 0 0 0 1 1 1 + 1 1 1.00000E+00 2.00000E+00 1 + 2 -13 0.00000E+00 2.00000E+00 1 + 3 -13 0.00000E+00 2.00000E+00 1 + 4 -13 0.00000E+00 4.00000E+00 1 + 5 -13 0.00000E+00 4.00000E+00 1 + 195 36 + 10 + 1 1 1 1 1 1 1 1 1 1 + 1 0 -1 1 1 37 0 25000 0 1 1 7 + 2 98 1 1 1 37 0 25000 0 1 1 7 + 3 101 -1 1 1 37 0 25000 0 1 1 7 + 4 195 1 1 1 37 0 25000 0 1 1 7 + 5 0 -1 2 1 25 0 2000 0 1 1 6 + 6 0 -1 2 75 99 0 2000 0 1 1 6 + 7 0 -1 2 102 122 0 2000 0 1 1 6 + 8 0 -1 2 176 196 0 2000 0 1 1 6 + 9 36 1 2 1 99 0 2000 0 1 1 6 + 10 36 1 2 102 196 0 2000 0 1 1 6 + 6.00000E+01 6.00000E+01 1.00000E+02 5.00000E+01 + 0 0 0 + 0 +*** 15. Data for interfacing routine "geousr" + 0 8 + 61 1 0.00000E+00 0.00000E+00 + 59 2 0.00000E+00 0.00000E+00 + 2 2 0.00000E+00 0.00000E+00 + 58 1 0.00000E+00 0.00000E+00 + 63 1 0.00000E+00 0.00000E+00 + 30 2 0.00000E+00 0.00000E+00 + 8 2 0.00000E+00 0.00000E+00 + 62 1 0.00000E+00 0.00000E+00 diff --git a/tests/genex/integration/input_files/params_electrons.txt b/tests/genex/integration/input_files/params_electrons.txt new file mode 100644 index 0000000..2d4ab9c --- /dev/null +++ b/tests/genex/integration/input_files/params_electrons.txt @@ -0,0 +1,21 @@ +! D3D_184833_4800ms +¶ms_species_config +dist_initial_type = "maxw_vspec" +is_isotropic = .true. +profile_type_dens = "sine" +profile_type_temp = "sine" +/ +¶ms_profile_sine_dens +! normalizing factor: /1.0 +rho_min = 0.894 +rho_max = 1.005 +amp_min = 0.203 +amp_max = 2.114 +/ +¶ms_profile_sine_temp +! normalizing factor: /0.2 +rho_min = 0.913 +rho_max = 1.020 +amp_min = 0.101 +amp_max = 4.860 +/ \ No newline at end of file diff --git a/tests/genex/integration/input_files/params_ions.txt b/tests/genex/integration/input_files/params_ions.txt new file mode 100644 index 0000000..945c012 --- /dev/null +++ b/tests/genex/integration/input_files/params_ions.txt @@ -0,0 +1,21 @@ +! D3D_184833_4800ms +¶ms_species_config +dist_initial_type = "maxw_vspec" +is_isotropic = .true. +profile_type_dens = "sine" +profile_type_temp = "sine" +/ +¶ms_profile_sine_dens +! normalizing factor: /1.0 +rho_min = 0.894 +rho_max = 1.005 +amp_min = 0.203 +amp_max = 2.114 +/ +¶ms_profile_sine_temp +! normalizing factor: /0.2 +rho_min = 0.872 +rho_max = 1.073 +amp_min = 0.288 +amp_max = 7.403 +/ \ No newline at end of file diff --git a/tests/genex/integration/input_files/params_multiple_temps.txt b/tests/genex/integration/input_files/params_multiple_temps.txt new file mode 100644 index 0000000..4036620 --- /dev/null +++ b/tests/genex/integration/input_files/params_multiple_temps.txt @@ -0,0 +1,82 @@ +! DIII-D 184833 4800 ms +¶ms_normalization + L_ref = 1.7336759999301268 ! m + B_ref = 2.06 ! T + T_ref = 0.2 ! 0.429 ! keV ! DRE: I think this is what I divided Te_max, Te_min by to get amp_max, amp_min + n_ref = 1.0 ! 10^19 / m^3 + m_ref = 1.0 ! amu +/ + +¶ms_mesh + use_vspectral = .true. + equilibrium_type = 3 ! NUMERICAL + spacing_RZ = 0.0015 !0.0008666666666666667 !0.00145 !0.0015 ! D3D, made a little smaller than rho_sep / L_ref + n_points_mu = 4 !24 + n_points_vp = 6 !80 + n_points_phi = 32 + !length_vp = 8 ! not req. for vspec + !length_mu = 64 ! " + !quad_type_vp = "midpoint" !" + !grid_type_mu = "quadratic" !" + n_levels = 4 +/ +&equi_numerical_params + equilibrium_case = "D3D_184833_t4.800" + path_to_netcdf = "." + flip_Z = .true. ! check this for 184833 + set_rhomin = .true. + rhomin = 0.85 + set_exclusion_polygon = .false. + !exclusion_polygon_n_pts = 5 + !exclusion_polygon_x_pts = 0.675, 1.26250217, 1.26250217, 0.675, 0.675 + !exclusion_polygon_y_pts = -0.84, -0.84, 0.55, 0.55, -0.84 +/ +¶ms_parallelization + n_procs_phi = 1 !32 + n_procs_sp = 1 + n_procs_mu = 1 !2 + n_procs_vp = 1 !2 +/ +¶ms_species + masses = 2.0 0.0005446 + charges = 1.0 -1.0 + names = "ions" "electrons" + temp_scalings = 4.0 3.0 ! 5.0 5.65 ! not sure how this relates to T_ref +/ +¶ms_initial_condition + initial_perturbation = "noise" + use_canonical_maxw = .true. +/ +¶ms_time_loop + dt = 2.e-4 ! JG: 2e-4 !0.0004 + n_timesteps = 5 !DRE 160000! JG: 1000 !160000 + steps_diagnostics = 1 !5 !DRE 100! JG: 10 + steps_checkpoint = 4000 !10 !DRE 10000 + time_stepping_scheme = "rk4" !"strang_splitting" + start_from_checkpoint = .false. + wrap_up_time = 0 !280 !DRE 360 +/ +¶ms_numerical_scheme + hyp_y = 0.14 !0.06 + hyp_xz = 7.5 !5.0 + hyp_vp = 1.0 ! 0.025 + buf_zone_size = 2 + buf_zone_strength = 200.0 +/ +¶ms_field_solve + smoother = "GSRB" + maxiter = 15 +/ +¶ms_collisions + coll_type = "lbd" + relx_type = "et" + dens_floor = 0.1 + temp_floor = 0.1 +/ + +¶ms_source_file + filepattern = "input_sources" + update_delta_t = 2e-4 + n_temps = 3 + sources = "dens" +/ diff --git a/tests/genex/integration/input_files/params_summed_temp.txt b/tests/genex/integration/input_files/params_summed_temp.txt new file mode 100644 index 0000000..fd9ab4b --- /dev/null +++ b/tests/genex/integration/input_files/params_summed_temp.txt @@ -0,0 +1,82 @@ +! DIII-D 184833 4800 ms +¶ms_normalization + L_ref = 1.7336759999301268 ! m + B_ref = 2.06 ! T + T_ref = 0.2 ! 0.429 ! keV ! DRE: I think this is what I divided Te_max, Te_min by to get amp_max, amp_min + n_ref = 1.0 ! 10^19 / m^3 + m_ref = 1.0 ! amu +/ + +¶ms_mesh + use_vspectral = .true. + equilibrium_type = 3 ! NUMERICAL + spacing_RZ = 0.0015 !0.0008666666666666667 !0.00145 !0.0015 ! D3D, made a little smaller than rho_sep / L_ref + n_points_mu = 4 !24 + n_points_vp = 6 !80 + n_points_phi = 32 + !length_vp = 8 ! not req. for vspec + !length_mu = 64 ! " + !quad_type_vp = "midpoint" !" + !grid_type_mu = "quadratic" !" + n_levels = 4 +/ +&equi_numerical_params + equilibrium_case = "D3D_184833_t4.800" + path_to_netcdf = "." + flip_Z = .true. ! check this for 184833 + set_rhomin = .true. + rhomin = 0.85 + set_exclusion_polygon = .false. + !exclusion_polygon_n_pts = 5 + !exclusion_polygon_x_pts = 0.675, 1.26250217, 1.26250217, 0.675, 0.675 + !exclusion_polygon_y_pts = -0.84, -0.84, 0.55, 0.55, -0.84 +/ +¶ms_parallelization + n_procs_phi = 1 !32 + n_procs_sp = 1 + n_procs_mu = 1 !2 + n_procs_vp = 1 !2 +/ +¶ms_species + masses = 2.0 0.0005446 + charges = 1.0 -1.0 + names = "ions" "electrons" + temp_scalings = 4.0 3.0 ! 5.0 5.65 ! not sure how this relates to T_ref +/ +¶ms_initial_condition + initial_perturbation = "noise" + use_canonical_maxw = .true. +/ +¶ms_time_loop + dt = 2.e-4 ! JG: 2e-4 !0.0004 + n_timesteps = 10 !DRE 160000! JG: 1000 !160000 + steps_diagnostics = 1 !5 !DRE 100! JG: 10 + steps_checkpoint = 4000 !10 !DRE 10000 + time_stepping_scheme = "rk4" !"strang_splitting" + start_from_checkpoint = .false. + wrap_up_time = 0 !280 !DRE 360 +/ +¶ms_numerical_scheme + hyp_y = 0.14 !0.06 + hyp_xz = 7.5 !5.0 + hyp_vp = 1.0 ! 0.025 + buf_zone_size = 2 + buf_zone_strength = 200.0 +/ +¶ms_field_solve + smoother = "GSRB" + maxiter = 15 +/ +¶ms_collisions + coll_type = "lbd" + relx_type = "et" + dens_floor = 0.1 + temp_floor = 0.1 +/ + +¶ms_source_file + filepattern = "input_sources" + update_delta_t = 2e-4 + n_temps = 1 + sources = "dens" +/ diff --git a/tests/genex/integration/submit_multiple_temps.sh b/tests/genex/integration/submit_multiple_temps.sh new file mode 100644 index 0000000..bee8e2a --- /dev/null +++ b/tests/genex/integration/submit_multiple_temps.sh @@ -0,0 +1,110 @@ +#!/bin/bash -l +# Job Name +#SBATCH -J gx_neutral_integration +# Standard output and error +#SBATCH -o job.out +#SBATCH --exclusive +#SBATCH --constraint=cpu +#SBATCH --qos=regular +# Number of nodes +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=1 +# Number of openmp threads +#SBATCH --cpus-per-task=128 +#SBATCH --time=00:30:00 +##SBATCH --mail-type=ALL # Uncomment, enter your email and remove +##SBATCH --mail-user=XXXXXXX # these comments to receive job notifications + +set -uo pipefail + +: "${GENEX_BUILD_DIR:?Set GENEX_BUILD_DIR to the GENE-X build directory}" +TORX_ENV="${TORX_ENV:-$HOME/genex_all/torx/env}" + +module purge +source "$GENEX_BUILD_DIR/toolchain.sh" + +if [[ -n "${INTEGRATION_DIR:-}" ]]; then + SCRIPT_DIR=$(cd -- "$INTEGRATION_DIR" && pwd) +elif [[ -n "${SLURM_SUBMIT_DIR:-}" && -d "$SLURM_SUBMIT_DIR/input_files" ]]; then + SCRIPT_DIR="$SLURM_SUBMIT_DIR" +elif [[ -d "$(pwd)/input_files" ]]; then + SCRIPT_DIR=$(pwd) +else + echo "Could not find integration input_files directory." >&2 + echo "Submit from tests/genex/integration or set INTEGRATION_DIR." >&2 + exit 1 +fi +cp "$SCRIPT_DIR/input_files/fort.31.template" "$SCRIPT_DIR/input_files/fort.31" +cd "$SCRIPT_DIR/input_files" || exit 1 +export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} +export OMP_PLACES=cores +export OMP_PROC_BIND=close +export KMP_AFFINITY=noverbose + +if [[ -n "${NEUTRAL_COUPLING_SCRATCH:-}" ]]; then + SCRATCH_ROOT="$NEUTRAL_COUPLING_SCRATCH" +elif [[ -n "${PSCRATCH:-}" ]]; then + SCRATCH_ROOT="$PSCRATCH" +elif [[ -n "${SCRATCH:-}" ]]; then + SCRATCH_ROOT="$SCRATCH" +else + echo "No scratch directory configured." >&2 + exit 1 +fi + +RUN_DIR=$(mktemp -d \ + "${SCRATCH_ROOT%/}/neutral-coupling-${SLURM_JOB_ID:-manual}-XXXXXX") +GENEX_OUT_DIR="${RUN_DIR%/}/" +PARAM_FILE="params_multiple_temps.txt" +cp $SCRIPT_DIR/input_files/params* $RUN_DIR +mv $RUN_DIR/$PARAM_FILE "${RUN_DIR}/params_in.txt" +cp $SCRIPT_DIR/input_files/D3D_184833_t4.800.nc $RUN_DIR +rm -rf eirene_sources* input_sources* + +echo "Outputting temporary GENE-X files to ${RUN_DIR}" +srun -Q --chdir="$SCRIPT_DIR/input_files" \ + "$GENEX_BUILD_DIR/bin/genex" -o "$GENEX_OUT_DIR" "$PARAM_FILE" \ + >"$SCRIPT_DIR/genex_output.log" 2>&1 & +GENEX_PID=$! + +echo "GENEX PID: $GENEX_PID" +echo "$GENEX_PID" > genex.pid + +if [[ ! -f "$TORX_ENV/bin/activate" ]]; then + echo "Tor-X environment not found at $TORX_ENV" >&2 + exit 1 +fi +source "$TORX_ENV/bin/activate" +echo "Python: $(command -v python) ($(python --version 2>&1))" +python -c "import neutral_coupling" + +export INTEGRATION_DIR="$SCRIPT_DIR" +export GENEX_PATH="$RUN_DIR" +export EIRENE_PATH="$(pwd)" + +if python -c " +import os +import sys +sys.path.insert(0, os.environ['INTEGRATION_DIR']) +from imitation_eirene_driver import test_full_coupling +test_full_coupling( + './', + False, + temperature_mode='multiple_temperatures', + collision_types=( + 'atom-plasma', + 'molecule-plasma', + 'testion-plasma', + ), + genex_path=os.environ['GENEX_PATH'], + eirene_path=os.environ['EIRENE_PATH'], +) +"; then + rm -rf -- "$RUN_DIR/mesh.nc" "$RUN_DIR"/part* + cp -a "$RUN_DIR"/. . +else + status=$? + echo "Integration test failed; preserving output in $RUN_DIR" >&2 + exit "$status" +fi diff --git a/tests/genex/integration/submit_summed_temp.sh b/tests/genex/integration/submit_summed_temp.sh new file mode 100644 index 0000000..301f228 --- /dev/null +++ b/tests/genex/integration/submit_summed_temp.sh @@ -0,0 +1,104 @@ +#!/bin/bash -l +# Job Name +#SBATCH -J gx_neutral_integration +# Standard output and error +#SBATCH -o job.out +#SBATCH --exclusive +#SBATCH --constraint=cpu +#SBATCH --qos=regular +# Number of nodes +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=1 +# Number of openmp threads +#SBATCH --cpus-per-task=128 +#SBATCH --time=00:30:00 +##SBATCH --mail-type=ALL # Uncomment, enter your email and remove +##SBATCH --mail-user=XXXXXXX # these comments to receive job notifications + +set -uo pipefail + +: "${GENEX_BUILD_DIR:?Set GENEX_BUILD_DIR to the GENE-X build directory}" +TORX_ENV="${TORX_ENV:-$HOME/genex_all/torx/env}" + +module purge +source "$GENEX_BUILD_DIR/toolchain.sh" + +if [[ -n "${INTEGRATION_DIR:-}" ]]; then + SCRIPT_DIR=$(cd -- "$INTEGRATION_DIR" && pwd) +elif [[ -n "${SLURM_SUBMIT_DIR:-}" && -d "$SLURM_SUBMIT_DIR/input_files" ]]; then + SCRIPT_DIR="$SLURM_SUBMIT_DIR" +elif [[ -d "$(pwd)/input_files" ]]; then + SCRIPT_DIR=$(pwd) +else + echo "Could not find integration input_files directory." >&2 + echo "Submit from tests/genex/integration or set INTEGRATION_DIR." >&2 + exit 1 +fi +cp "$SCRIPT_DIR/input_files/fort.31.template" "$SCRIPT_DIR/input_files/fort.31" +cd "$SCRIPT_DIR/input_files" || exit 1 +export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} +export OMP_PLACES=cores +export OMP_PROC_BIND=close +export KMP_AFFINITY=noverbose + +if [[ -n "${NEUTRAL_COUPLING_SCRATCH:-}" ]]; then + SCRATCH_ROOT="$NEUTRAL_COUPLING_SCRATCH" +elif [[ -n "${PSCRATCH:-}" ]]; then + SCRATCH_ROOT="$PSCRATCH" +elif [[ -n "${SCRATCH:-}" ]]; then + SCRATCH_ROOT="$SCRATCH" +else + echo "No scratch directory configured." >&2 + exit 1 +fi + +RUN_DIR=$(mktemp -d \ + "${SCRATCH_ROOT%/}/neutral-coupling-${SLURM_JOB_ID:-manual}-XXXXXX") +GENEX_OUT_DIR="${RUN_DIR%/}/" +PARAM_FILE="params_summed_temp.txt" +cp $SCRIPT_DIR/input_files/params* $RUN_DIR +mv $RUN_DIR/$PARAM_FILE "${RUN_DIR}/params_in.txt" +cp $SCRIPT_DIR/input_files/D3D_184833_t4.800.nc $RUN_DIR +rm -rf eirene_sources* input_sources* + +echo "Outputting temporary GENE-X files to ${RUN_DIR}" +srun -Q --chdir="$SCRIPT_DIR/input_files" \ + "$GENEX_BUILD_DIR/bin/genex" -o "$GENEX_OUT_DIR" "$PARAM_FILE" \ + >"$SCRIPT_DIR/genex_output.log" 2>&1 & +GENEX_PID=$! + +echo "GENEX PID: $GENEX_PID" +echo "$GENEX_PID" > genex.pid + +if [[ ! -f "$TORX_ENV/bin/activate" ]]; then + echo "Tor-X environment not found at $TORX_ENV" >&2 + exit 1 +fi +source "$TORX_ENV/bin/activate" +echo "Python: $(command -v python) ($(python --version 2>&1))" +python -c "import neutral_coupling" + +export INTEGRATION_DIR="$SCRIPT_DIR" +export GENEX_PATH="$RUN_DIR" +export EIRENE_PATH="$(pwd)" + +if python -c " +import os +import sys +sys.path.insert(0, os.environ['INTEGRATION_DIR']) +from imitation_eirene_driver import test_full_coupling +test_full_coupling( + './', + False, + genex_path=os.environ['GENEX_PATH'], + eirene_path=os.environ['EIRENE_PATH'], +) +"; then + rm -rf -- "$RUN_DIR/mesh.nc" "$RUN_DIR"/part* + cp -a "$RUN_DIR"/. . +else + status=$? + echo "Integration test failed; preserving output in $RUN_DIR" >&2 + exit "$status" +fi diff --git a/tests/genex/test_eirene_interface.py b/tests/genex/test_eirene_interface.py new file mode 100644 index 0000000..e21909a --- /dev/null +++ b/tests/genex/test_eirene_interface.py @@ -0,0 +1,460 @@ +import pytest +from unittest.mock import MagicMock, patch +import numpy as np +import subprocess + +from neutral_coupling.genex_coupling.eirene_interface import ( + eirene_interface, + get_temperatures, + map_ion_temperatures_to_triangles, + prepare_fort31, + dict_to_array, + run_eirene, + status, +) + +@pytest.fixture +def fake_eirene_path(tmp_path): + # Create a temporary directory to simulate the eirene path + return tmp_path + +@pytest.fixture +def fake_b2_path(tmp_path): + # B2 path can be empty; B2IO is mocked + return tmp_path + +@patch("neutral_coupling.genex_coupling.eirene_interface.EireneInputParser") +@patch("neutral_coupling.genex_coupling.eirene_interface.triangle_mesh.triangle_mesh") +@patch("neutral_coupling.genex_coupling.eirene_interface.B2IO.B2") +@patch("neutral_coupling.genex_coupling.eirene_interface.eireneIO.eirene") +def test_eirene_interface(mock_eirene_class, mock_b2_class, + mock_mesh_class, mock_parser_class, + tmp_path): + + eirene_path = tmp_path + b2_path = tmp_path + + # ---- Mocks ---- + fake_eirene = MagicMock() + fake_b2 = MagicMock() + fake_mesh = MagicMock() + fake_parser = MagicMock() + + mock_eirene_class.return_value = fake_eirene + mock_b2_class.return_value = fake_b2 + mock_mesh_class.return_value = fake_mesh + mock_parser_class.return_value = fake_parser + + # Geometry dimensions now come from edat + fake_eirene.plasma_gmtry = {"nx": 10, "ny": 15} + fake_eirene.fort31 = { + "fnax": np.array([[0.0, 1.0], [0.0, 2.0]]), + "fnay": np.array([[1.0, 0.0], [0.0, 2.0]]), + } + + # Species parsing determines ns + fake_parser.species = {"bulk_ions": ["D", "T", "He"]} # ns = 3 + + # ---- Call ---- + edat, b2dat, pol_mask, rad_mask = eirene_interface(eirene_path, b2_path) + + # ---- Assertions ---- + assert edat is fake_eirene + assert b2dat is fake_b2 + + # Parser usage + mock_parser_class.assert_called_once_with(eirene_path / "input.dat") + fake_parser.parse_species.assert_called_once() + + # Mesh setup + mock_mesh_class.assert_called_once_with(eirene_path) + fake_mesh.calc_incenter.assert_called_once() + + # File reads + fake_eirene.read_ft30.assert_called_once_with(eirene_path / "fort.30") + fake_eirene.read_ft31.assert_called_once_with( + eirene_path / "fort.31", fake_eirene.plasma_gmtry["nx"]+2, + fake_eirene.plasma_gmtry["ny"]+2, len(fake_parser.species["bulk_ions"]) + ) + + # B2 init + mock_b2_class.assert_called_once_with(b2_path) + + np.testing.assert_array_equal( + pol_mask, np.array([[True, False], [True, False]]) + ) + np.testing.assert_array_equal( + rad_mask, np.array([[False, True], [True, False]]) + ) + + +def test_map_ion_temperatures_directly_to_triangles(): + from scipy.spatial import Delaunay + + points = np.array([ + [0.0, 0.0], + [1.0, 0.0], + [0.0, 1.0], + [1.0, 1.0], + ]) + edat = MagicMock() + edat.triangle_mesh.incenter = np.array([ + [0.25, 0.25], + [2.0, 2.0], + ]) + + result = map_ion_temperatures_to_triangles( + edat, + {"D+": points[:, 0] + points[:, 1]}, + Delaunay(points), + scale=1.0, + ) + + np.testing.assert_allclose(result["Ti_D+"], np.array([0.5, 0.0])) + + +@pytest.fixture +def complete_temperature_edat(): + edat = MagicMock() + edat.triangle_mesh.incenter = np.array([[0.0, 0.0], [1.0, 0.0]]) + edat.masses = { + "atoms": [2.0], + "molecules": [4.0], + "test_ions": [6.0], + } + edat.fort46 = { + "atom labels": ["D\n"], + "molecule labels": ["D2\n"], + "ion labels": ["D2+\n"], + "pdena": np.array([[1.0], [2.0]]), + "pdenm": np.array([[1.0], [2.0]]), + "pdeni": np.array([[1.0], [2.0]]), + "edena": np.array([[10.0], [20.0]]), + "edenm": np.array([[30.0], [40.0]]), + "edeni": np.array([[50.0], [60.0]]), + "vxdena": np.array([[2.0], [3.0]]), + "vxdenm": np.array([[2.0], [3.0]]), + "vxdeni": np.array([[2.0], [3.0]]), + "vydena": np.zeros((2, 1)), + "vzdena": np.zeros((2, 1)), + "vydenm": np.zeros((2, 1)), + "vzdenm": np.zeros((2, 1)), + "vydeni": np.zeros((2, 1)), + "vzdeni": np.zeros((2, 1)), + } + return edat + + +def test_get_temperatures_applies_handlers_to_every_species_class( + tmp_path, complete_temperature_edat +): + sparse_calls = [] + pseudo_calls = [] + + def sparse_handler(temperature, density, points, *, threshold): + sparse_calls.append( + (temperature.copy(), density.copy(), points.copy(), threshold) + ) + return temperature + 10.0 + + def pseudo_handler( + raw_temperatures, + density_block, + *, + particle_class, + species_labels, + ): + pseudo_calls.append( + ( + [value.copy() for value in raw_temperatures], + density_block.copy(), + particle_class, + species_labels, + ) + ) + return raw_temperatures[0] + 100.0, density_block[:, 0] + + result = get_temperatures( + complete_temperature_edat, + tmp_path, + sparse_temperature_handler=sparse_handler, + pseudo_temperature_handler=pseudo_handler, + sparse_threshold=0.25, + ) + + physical_labels = {"Tn_D", "Tm_D2", "Tti_D2+"} + pseudo_labels = {"Tn_ATOMS", "Tm_MOLECULES", "Tti_TEST IONS"} + assert set(result) == physical_labels | pseudo_labels + assert len(sparse_calls) == 6 + assert len(pseudo_calls) == 3 + assert {call[2] for call in pseudo_calls} == { + "atoms", "molecules", "test_ions" + } + assert all(call[3] == 0.25 for call in sparse_calls) + assert all( + np.array_equal(call[2], complete_temperature_edat.triangle_mesh.incenter) + for call in sparse_calls + ) + + expected_physical = { + "Tn_D": np.array([22.0, 27.5]), + "Tm_D2": np.array([46.0, 46.5]), + "Tti_D2+": np.array([70.0, 65.5]), + } + for label, expected in expected_physical.items(): + np.testing.assert_allclose(result[label], expected) + + for physical, pseudo in zip( + ("Tn_D", "Tm_D2", "Tti_D2+"), + ("Tn_ATOMS", "Tm_MOLECULES", "Tti_TEST IONS"), + ): + np.testing.assert_allclose(result[pseudo], result[physical] + 100.0) + + +@pytest.mark.parametrize("include_ions", [False, True]) +def test_get_temperatures_adds_ions_only_when_values_are_given( + tmp_path, complete_temperature_edat, monkeypatch, include_ions +): + mapped = {"Ti_D+": np.array([70.0, 80.0])} + mapper = MagicMock(return_value=mapped) + monkeypatch.setattr( + "neutral_coupling.genex_coupling.eirene_interface.map_ion_temperatures_to_triangles", mapper + ) + ion_values = {"D+": np.array([7.0, 8.0])} if include_ions else None + triangulation = object() if include_ions else None + + result = get_temperatures( + complete_temperature_edat, + tmp_path, + ion_temperature_values=ion_values, + genex_triangulation=triangulation, + ) + + if include_ions: + np.testing.assert_array_equal(result["Ti_D+"], mapped["Ti_D+"]) + mapper.assert_called_once_with( + complete_temperature_edat, ion_values, triangulation + ) + else: + assert not any(label.startswith("Ti_") for label in result) + mapper.assert_not_called() + + +def test_get_temperatures_requires_triangulation_with_ion_values( + tmp_path, complete_temperature_edat +): + with pytest.raises(ValueError, match="genex_triangulation"): + get_temperatures( + complete_temperature_edat, + tmp_path, + ion_temperature_values={"D+": np.array([7.0, 8.0])}, + ) + +def test_prepare_fort31_3D(): + edat = MagicMock() + + nx, ny, ni = 4, 5, 2 + + # Only include fields actually used by prepare_fort31 + edat.fort31 = { + "ua": np.zeros((nx, ny, ni)), + "bb": np.ones((nx, ny, 1)), + "na": np.zeros((nx, ny, ni)), + "ww": np.zeros((nx, ny, ni)), + "te": np.zeros((nx, ny)), + "ti": np.zeros((nx, ny, ni)), + "fnax": np.zeros((nx, ny, ni)), + "fnay": np.zeros((nx, ny, ni)), + "uadia": np.zeros((nx, ny)), + "vadia": np.zeros((nx, ny)), + "po": np.zeros((nx, ny)), + "pr": np.zeros((nx, ny)), + "fhex": np.zeros((nx, ny)), + "fhix": np.zeros((nx, ny)), + "vv": np.zeros((nx, ny, ni)), # needed + "up": np.zeros((nx, ny, ni)), # needed + } + + # CRITICAL: prevent full write validation + edat.write_ft31 = MagicMock() + + genex_data = { + "n": {"D": np.ones((nx, ny)), "T": 2*np.ones((nx, ny))}, + "u_par": {"D": np.ones((nx, ny)), "T": np.ones((nx, ny))}, + "u_rad": {"D": np.ones((nx, ny)), "T": np.ones((nx, ny))}, + "u_phi": {"D": np.ones((nx, ny)), "T": np.ones((nx, ny))}, + "Ttot": {"electrons": np.ones((nx,ny)), "D": np.ones((nx, ny)), + "T": np.ones((nx, ny))}, + "es_pot": {"arb.": np.ones((nx, ny))}, + "pr": {"arb.": np.ones((nx, ny))}, + "fnax": {"D": np.ones((nx, ny)), "T": 2*np.ones((nx, ny))}, + "fnay": {"D": np.ones((nx, ny)), "T": np.ones((nx, ny))}, + "Q_par": {"electrons": np.ones((nx,ny)), "D": np.ones((nx, ny)), + "T": np.ones((nx, ny))} + } + + prepare_fort31(edat, genex_data, ["electrons"], ["D","T"]) + + # ---- Assertions ---- + + # Density mapping + assert np.all(edat.fort31["na"][:,:,0] == 1) + assert np.all(edat.fort31["na"][:,:,1] == 2) + + # upar stored + assert np.all(edat.fort31["ua"] == 1) + + # upol = upar * bb[:,:,0] (bb=1) + assert np.all(edat.fort31["up"] == edat.fort31["ua"]) + + # radial velocity propagated + assert np.all(edat.fort31["vv"] == 1) + + # fnax = upol * na + assert np.all(edat.fort31["fnax"] == edat.fort31["na"]) + + # Heat flux shape sanity + assert edat.fort31["fhix"].shape == (nx, ny) + +def test_prepare_fort31_2D(): + edat = MagicMock() + + nx, ny, ni = 4, 5, 1 + + # Only include fields actually used by prepare_fort31 + edat.fort31 = { + "ua": np.zeros((nx, ny)), + "bb": np.ones((nx, ny, 1)), + "na": np.zeros((nx, ny)), + "ww": np.zeros((nx, ny)), + "te": np.zeros((nx, ny)), + "ti": np.zeros((nx, ny)), + "fnax": np.zeros((nx, ny)), + "fnay": np.zeros((nx, ny)), + "uadia": np.zeros((nx, ny)), + "vadia": np.zeros((nx, ny)), + "po": np.zeros((nx, ny)), + "pr": np.zeros((nx, ny)), + "fhex": np.zeros((nx, ny)), + "fhix": np.zeros((nx, ny)), + "vv": np.zeros((nx, ny)), + "up": np.zeros((nx, ny)), + } + + edat.write_ft31 = MagicMock() + + genex_data = { + "n": {"D": np.ones((nx, ny))}, + "u_par": {"D": np.ones((nx, ny))}, + "u_rad": {"D": np.ones((nx, ny))}, + "u_phi": {"D": np.ones((nx, ny))}, + "Ttot": {"electrons": np.ones((nx,ny)), "D": np.ones((nx, ny))}, + "es_pot": {"arb.": np.ones((nx, ny))}, + "pr": {"arb.": np.ones((nx, ny))}, + "fnax": {"D": np.ones((nx, ny))}, + "fnay": {"D": np.ones((nx, ny))}, + "Q_par": {"electrons": np.ones((nx,ny)), "D": np.ones((nx, ny))} + } + + prepare_fort31(edat, genex_data, ["electrons"], ["D"]) + + # ---- Assertions ---- + + # Density mapping + assert np.all(edat.fort31["na"][:,:] == 1) + + # upar stored + assert np.all(edat.fort31["ua"] == 1) + + # upol = upar * bb[:,:,0] (bb=1) + assert np.all(edat.fort31["up"] == edat.fort31["ua"]) + + # radial velocity propagated + assert np.all(edat.fort31["vv"] == 1) + + # fnax = upol * na + assert np.all(edat.fort31["fnax"] == edat.fort31["na"]) + + # Heat flux shape sanity + assert edat.fort31["fhix"].shape == (nx, ny) + +def test_dict_to_array_ordering(): + data = { + "A": np.ones((2,2)), + "B": 2*np.ones((2,2)) + } + + arr = dict_to_array(data, ["A","B"]) + + assert arr.shape == (2,2,2) + assert np.all(arr[:,:,0] == 1) + assert np.all(arr[:,:,1] == 2) + +def test_dict_to_array_dimension_mismatch(): + data = { + "A": np.ones((2,2)), + "B": np.ones((3,3)) + } + + with pytest.raises(ValueError): + dict_to_array(data, ["A","B"]) + +@patch("neutral_coupling.genex_coupling.eirene_interface.subprocess.Popen") +def test_run_eirene_success(mock_popen, tmp_path): + mock_proc = mock_popen.return_value + mock_proc.wait.return_value = None + mock_proc.returncode = 0 + + result = run_eirene(10, tmp_path, command="test_cmd") + + assert result == status.SUCCESS + mock_popen.assert_called_once() + +@patch("neutral_coupling.genex_coupling.eirene_interface.subprocess.Popen") +def test_run_eirene_failure(mock_popen, tmp_path): + mock_proc = mock_popen.return_value + mock_proc.wait.return_value = None + mock_proc.returncode = 1 + + result = run_eirene(10, tmp_path) + + assert result == status.ERROR + +@patch("neutral_coupling.genex_coupling.eirene_interface.os.killpg") +@patch("neutral_coupling.genex_coupling.eirene_interface.subprocess.Popen") +def test_run_eirene_timeout(mock_popen, mock_killpg, tmp_path): + mock_proc = mock_popen.return_value + mock_proc.pid = 1234 # critical + + mock_proc.wait.side_effect = subprocess.TimeoutExpired(cmd="x", timeout=10) + + result = run_eirene(10, tmp_path) + + assert result == status.TIMEOUT + mock_killpg.assert_called() # optional but good + +@patch("neutral_coupling.genex_coupling.eirene_interface.os.killpg") +@patch("neutral_coupling.genex_coupling.eirene_interface.subprocess.Popen") +def test_run_eirene_timeout_kills_process(mock_popen, mock_killpg, tmp_path): + mock_proc = mock_popen.return_value + mock_proc.pid = 1234 + + # First wait → timeout + # Second wait → also timeout (forces SIGKILL path) + mock_proc.wait.side_effect = [ + subprocess.TimeoutExpired(cmd="x", timeout=10), + subprocess.TimeoutExpired(cmd="x", timeout=10), + ] + + result = run_eirene(10, tmp_path) + + assert result == status.TIMEOUT + assert mock_killpg.call_count >= 1 + +@patch("neutral_coupling.genex_coupling.eirene_interface.subprocess.Popen", + side_effect=FileNotFoundError) +def test_run_eirene_not_found(mock_popen, tmp_path): + + result = run_eirene(10, tmp_path) + + assert result == status.ERROR diff --git a/tests/genex/test_genex_eirene_coupling.py b/tests/genex/test_genex_eirene_coupling.py new file mode 100644 index 0000000..f4db5cc --- /dev/null +++ b/tests/genex/test_genex_eirene_coupling.py @@ -0,0 +1,702 @@ +import pytest +from unittest.mock import MagicMock +from types import SimpleNamespace +from neutral_coupling.genex_coupling.genex_eirene_coupling import (interpolate_all_moments, + check_species_consistency, + interpolate_all_sources_wrapper, + interpolate_temperature_values, + prepare_genex_ion_temperatures, + normalize_genex_params, + backup_eirene_files, + next_eirene_index, + source_filename) +import numpy as np +import xarray as xr +from collections import defaultdict +from pathlib import Path + +@pytest.fixture +def coupling_env(monkeypatch, tmp_path): + from neutral_coupling.genex_coupling import genex_eirene_coupling as mod + + # ---------------------------- + # Args (baseline) + # ---------------------------- + args = SimpleNamespace( + pid=1234, + eirene_time=10, + MAX_TIMEOUTS=1, + SumTemp=True, + filepattern="out", + genex_time_index_override=False, + eirene_path=tmp_path, + genex_path=tmp_path, + eirene_command="eirobjx", + genex_read_mode="averaged", + genex_read_attempts=6, + genex_retry_delay=0.5, + genex_retry_max_delay=10.0, + ) + + # ---------------------------- + # Deps (DI) + # ---------------------------- + deps = SimpleNamespace( + run_eirene=MagicMock(return_value=mod.status.SUCCESS), + write_nc=MagicMock(), + killpg=MagicMock(), + sleep=MagicMock(), + replace=MagicMock(), + pid_exists=MagicMock(side_effect=[True, False]), + collision_mappers=None, + sparse_temperature_handler=mod.default_sparse_temperature_handler, + pseudo_temperature_handler=( + mod.default_single_species_pseudo_temperature_handler + ), + ) + + # ---------------------------- + # Grid (must support .values) + # ---------------------------- + grid = MagicMock() + grid.r_u = xr.DataArray([1.0]) + grid.z_u = xr.DataArray([2.0]) + + r_all = grid.r_u + z_all = grid.z_u + compute = np.array([True]) + + norm = {"R0": 1.0} + + params = { + "params_species": {}, + "params_time_loop": {"start_from_checkpoint": False}, + } + + # ---------------------------- + # GENEX mocks + # ---------------------------- + monkeypatch.setattr( + mod.genex_interface, + "wait_for_genex_init", + MagicMock(return_value=(grid, None, params, norm, r_all, z_all, compute)), + ) + + monkeypatch.setattr( + mod.genex_interface, + "get_genex_species", + MagicMock(return_value=[ + SimpleNamespace(name="D", is_electron=False), + SimpleNamespace(name="e", is_electron=True), + ]), + ) + + def make_es_pot(scale): + return xr.DataArray( + data=np.ones((4, 10)), + dims=("phi", "RZ"), + attrs={"norm":1.0} + ) + + fields = { + "es_pot": {"N/A": xr.DataArray([1.0], dims=("RZ",), attrs={"norm": 1.0})}, + "Ttot": {"D": xr.DataArray([4.0], dims=("RZ",), attrs={"norm": 1.0})}, + } + + monkeypatch.setattr( + mod.genex_interface, + "load_latest_genex_fields", + MagicMock(return_value=(fields, 0.001)), + ) + + monkeypatch.setattr( + mod.genex_interface, + "toroidal_avg", + MagicMock(return_value={}), + ) + + # ---------------------------- + # EIRENE mocks + # ---------------------------- + edat = MagicMock() + edat.species_names = {"bulk_ions": ["D"]} + edat.sources = { + "particle": { + "D": {"SUM": np.array([1.0]), "stratum_1": np.array([2.0])}, + "ELECTRONS": {"SUM": np.array([3.0])}, + } + } + (tmp_path / "fort.31").write_text("original fort.31") + + def write_ft31(path): + Path(path).write_text("updated fort.31") + + edat.write_ft31 = MagicMock(side_effect=write_ft31) + edat.load_extra_forts = MagicMock() + + b2dat = MagicMock() + b2dat.gmtry = "gmtry" + + monkeypatch.setattr( + mod, + "eirene_interface", + MagicMock(return_value=( + edat, + b2dat, + np.array([False]), + np.array([False]), + )), + ) + + # ---------------------------- + # Other required patches + # ---------------------------- + monkeypatch.setattr(mod, "build_triangulation", MagicMock(return_value="tri")) + monkeypatch.setattr(mod, "interpolate_all_moments", MagicMock(return_value={})) + monkeypatch.setattr(mod, "interpolate_all_sources", MagicMock(return_value={})) + monkeypatch.setattr(mod, "prepare_fort31", MagicMock()) + + return { + "args": args, + "deps": deps, + "mod": mod, + "grid": grid, + "edat": edat, + "b2dat": b2dat, + "fields": fields, + "make_es_pot": make_es_pot, + } + +def test_main_single_iteration_success(coupling_env): + env = coupling_env + + env["mod"].main(env["args"], deps=env["deps"]) + + env["deps"].run_eirene.assert_called_once() + assert env["deps"].run_eirene.call_args.kwargs["command"] == "eirobjx" + env["deps"].write_nc.assert_called_once() + env["deps"].replace.assert_called_once() + env["deps"].killpg.assert_not_called() + assert (env["args"].eirene_path / "eirene_sources_000000" / "fort.31").exists() + +def test_main_timeout_kills_and_raises(coupling_env): + env = coupling_env + + env["deps"].run_eirene.return_value = env["mod"].status.TIMEOUT + + with pytest.raises(RuntimeError): + env["mod"].main(env["args"], deps=env["deps"]) + + env["deps"].killpg.assert_called_once() + +def test_main_eirene_error_kills_and_raises(coupling_env): + env = coupling_env + + env["deps"].run_eirene.return_value = env["mod"].status.ERROR + + with pytest.raises(RuntimeError, match="EIRENE failed"): + env["mod"].main(env["args"], deps=env["deps"]) + + env["deps"].killpg.assert_called_once() + +def test_main_retry_and_doubling(coupling_env): + env = coupling_env + + env["args"].MAX_TIMEOUTS = 3 + + env["deps"].run_eirene.side_effect = [ + env["mod"].status.TIMEOUT, + env["mod"].status.TIMEOUT, + env["mod"].status.SUCCESS, + ] + + env["mod"].main(env["args"], deps=env["deps"]) + + calls = [c.args[0] for c in env["deps"].run_eirene.call_args_list] + assert calls == [10, 20, 40] + +def test_main_multiple_iterations(coupling_env): + env = coupling_env + + env["deps"].pid_exists = MagicMock(side_effect=[True, True, True, False]) + + env["mod"].genex_interface.load_latest_genex_fields.side_effect = [ + (env["fields"], 0.001), + (env["fields"], 0.01), + (env["fields"], 0.1), + ] + + env["mod"].main(env["args"], deps=env["deps"]) + + assert env["deps"].run_eirene.call_count == 3 + assert env["deps"].write_nc.call_count == 3 + assert (env["args"].eirene_path / "eirene_sources_000002" / "fort.31").exists() + +def test_main_passes_read_transaction_settings(coupling_env): + env = coupling_env + env["mod"].main(env["args"], deps=env["deps"]) + + kwargs = env["mod"].genex_interface.load_latest_genex_fields.call_args.kwargs + assert kwargs == { + "read_mode": "averaged", + "read_attempts": 6, + "retry_delay": 0.5, + "retry_max_delay": 10.0, + } + +def test_main_read_transaction_failure_has_no_side_effects(coupling_env): + env = coupling_env + env["mod"].genex_interface.load_latest_genex_fields.side_effect = RuntimeError( + "GENE-X averaged read failed after 6 attempts" + ) + + with pytest.raises(RuntimeError, match="failed after 6 attempts"): + env["mod"].main(env["args"], deps=env["deps"]) + + env["deps"].run_eirene.assert_not_called() + env["deps"].write_nc.assert_not_called() + + +def test_interpolate_all_moments_rejects_lazy_fields(monkeypatch): + import dask.array as da + + fields = { + "n": { + "D": xr.DataArray(da.ones((2,), chunks=(1,)), dims=("RZ",)) + } + } + with pytest.raises(TypeError, match="materialized"): + interpolate_all_moments( + "gmtry", "tri", fields, + np.array([False]), np.array([False]), + ) + +def test_main_checkpoint_uses_next_eirene_index(coupling_env): + env = coupling_env + env["mod"].genex_interface.wait_for_genex_init.return_value[2][ + "params_time_loop" + ]["start_from_checkpoint"] = True + (env["args"].eirene_path / "out_000003.nc").touch() + + env["mod"].main(env["args"], deps=env["deps"]) + + assert (env["args"].eirene_path / "eirene_sources_000004" / "fort.31").exists() + assert env["deps"].write_nc.call_args.args[0].endswith("out_000004.nc.tmp") + +def test_unnormalize_all_mutates(monkeypatch): + from neutral_coupling.genex_coupling import genex_eirene_coupling as mod + + data = {"field": {"D": 1.0}} + + monkeypatch.setattr(mod.genex_interface, "unnormalize", MagicMock(return_value=2.0)) + + mod.unnormalize_all(data) + + assert data["field"]["D"] == 2.0 + +def test_get_genex_electron_name_none(): + from neutral_coupling.genex_coupling.genex_eirene_coupling import get_genex_electron_name + + species = [SimpleNamespace(name="D", is_electron=False)] + + assert get_genex_electron_name(species) is None + +def test_main_sumtemp_false_writes_temperatures(coupling_env, monkeypatch): + env = coupling_env + env["args"].SumTemp = False + env["edat"].full_source_in_SI = {} + monkeypatch.setattr( + env["mod"], + "get_temperatures", + MagicMock(return_value={"Ti_D": np.array([1.0])}), + ) + fake_processor = MagicMock() + fake_processor.regroup_by_temperature.return_value = ( + {}, + {"Ti_D": np.array([1.0])}, + ) + monkeypatch.setattr( + env["mod"].SPP, + "SourcePostProcessor", + MagicMock(return_value=fake_processor), + ) + + custom_mappers = {"atom-plasma": MagicMock()} + custom_sparse_handler = MagicMock( + side_effect=lambda temperature, density, points, threshold: temperature + ) + custom_pseudo_handler = MagicMock() + env["deps"].collision_mappers = custom_mappers + env["deps"].sparse_temperature_handler = custom_sparse_handler + env["deps"].pseudo_temperature_handler = custom_pseudo_handler + env["mod"].main(env["args"], deps=env["deps"]) + + kwargs = env["deps"].write_nc.call_args.kwargs + assert kwargs["write_temperature"] is True + np.testing.assert_allclose( + kwargs["temperature_values"]["Ti_D"], + np.array([[4.0 * 1.602176634e-19]]), + ) + assert ( + env["mod"].SPP.SourcePostProcessor.call_args.kwargs[ + "collision_mappers" + ] + is custom_mappers + ) + assert ( + env["mod"].get_temperatures.call_args.kwargs[ + "sparse_temperature_handler" + ] + is custom_sparse_handler + ) + assert ( + env["mod"].get_temperatures.call_args.kwargs[ + "pseudo_temperature_handler" + ] + is custom_pseudo_handler + ) + +def test_main_filters_sources_to_sum_only(coupling_env): + env = coupling_env + + env["mod"].main(env["args"], deps=env["deps"]) + + source_arg = env["mod"].interpolate_all_sources.call_args.args[1] + assert set(source_arg) == {"particle"} + assert set(source_arg["particle"]) == {"D", "ELECTRONS"} + assert set(source_arg["particle"]["D"]) == {"SUM"} + assert set(source_arg["particle"]["ELECTRONS"]) == {"SUM"} + np.testing.assert_array_equal(source_arg["particle"]["D"]["SUM"], np.array([1.0])) + np.testing.assert_array_equal( + source_arg["particle"]["ELECTRONS"]["SUM"], np.array([3.0]) + ) + + +def test_prepare_genex_ion_temperatures_fills_nonfinite_values(): + from neutral_coupling.common.temperature_mapping_utils import default_sparse_temperature_handler + + species = [ + SimpleNamespace(name="D", is_electron=False), + SimpleNamespace(name="e", is_electron=True), + ] + fields = { + "Ttot": {"D": np.array([2.0, np.nan, 0.0])}, + } + compute = np.array([True, True, True]) + + result = prepare_genex_ion_temperatures( + fields, + species, + np.array([0.0, 1.0, 2.0]), + np.zeros(3), + compute, + default_sparse_temperature_handler, + ) + + np.testing.assert_array_equal(result["D"], np.full(3, 2.0)) + + +def test_prepare_genex_ion_temperatures_omits_no_usable_samples(): + from neutral_coupling.common.temperature_mapping_utils import default_sparse_temperature_handler + + result = prepare_genex_ion_temperatures( + {"Ttot": {"D": np.array([0.0, np.nan])}}, + [SimpleNamespace(name="D", is_electron=False)], + np.array([0.0, 1.0]), + np.zeros(2), + np.array([True, True]), + default_sparse_temperature_handler, + ) + + assert result == {} + +def test_check_species_consistency_raises(): + eirene_species = ["D"] + genex_species = [ + SimpleNamespace(name="T", is_electron=False), + SimpleNamespace(name="e", is_electron=True), + ] + + with pytest.raises(ValueError) as exc: + check_species_consistency(eirene_species, genex_species) + assert "Genex Species T not known to Eirene" in str(exc.value) + +def test_interpolate_all_moments_indices(monkeypatch): + + calls = [] + + def fake_interp(gmtry, tri, arr, ind): + calls.append(ind) + return np.arange(4.0) + + monkeypatch.setattr("neutral_coupling.genex_coupling.genex_eirene_coupling.interp_moments", fake_interp) + + class FakeValue: + def __init__(self, arr): + self.data = arr + + gmtry = "gmtry" + tri = "tri" + + genex_out = { + "fnax": {"D": FakeValue(np.ones((3, 3)))}, + "fnay": {"D": FakeValue(np.ones((3, 3)))}, + "other": {"D": FakeValue(np.ones((3, 3)))}, + } + + poloidal_mask = np.array([False, True, False, False]) + radial_mask = np.array([False, False, True, False]) + + result = interpolate_all_moments( + gmtry, tri, genex_out, radial_mask, poloidal_mask + ) + + assert calls[0] == [0, 2] + assert calls[1] == [2, 3] + assert calls[2] == [0, 1, 2, 3] + + np.testing.assert_array_equal(result["fnax"]["D"], np.array([0.0, 0.0, 2.0, 3.0])) + np.testing.assert_array_equal(result["fnay"]["D"], np.array([0.0, 1.0, 0.0, 3.0])) + np.testing.assert_array_equal(result["other"]["D"], np.arange(4.0)) + + +def test_main_tau_must_increase(coupling_env): + env = coupling_env + mod = env["mod"] + + env["deps"].pid_exists = MagicMock(side_effect=[True, True, False]) + + env["mod"].genex_interface.load_latest_genex_fields.side_effect = [ + (env["fields"], 0.02), + (env["fields"], 0.01), # regression + ] + + mod.main(env["args"], deps=env["deps"]) + + # second iteration skipped + assert env["deps"].run_eirene.call_count == 1 + +# ---------------------------------------------------------------------- +# normalize_genex_params tests +# ---------------------------------------------------------------------- + +def test_normalize_genex_params_strips_species_names(): + params = { + "params_species": { + "names": [" ions ", " ELECTRONS", "impurity "] + } + } + + result = normalize_genex_params(params) + + assert result["params_species"]["names"] == [ + "ions", + "ELECTRONS", + "impurity", + ] + + +def test_normalize_genex_params_missing_params_species(): + params = {} + + result = normalize_genex_params(params) + + assert result is params + assert "params_species" not in result + + +def test_normalize_genex_params_missing_names(): + params = { + "params_species": { + "charge": [1, -1] + } + } + + result = normalize_genex_params(params) + + assert result["params_species"]["charge"] == [1, -1] + + +def test_normalize_genex_params_modifies_in_place(): + params = { + "params_species": { + "names": [" a ", " b "] + } + } + + result = normalize_genex_params(params) + + assert result is params + assert params["params_species"]["names"] == ["a", "b"] + +def test_backup_eirene_files_copies_fort31_and_moves_matching_files(tmp_path): + (tmp_path / "fort.31").write_text("fort31") + (tmp_path / "fort.44").write_text("fort44") + (tmp_path / "fort.12").write_text("fort12") + (tmp_path / "fort.123").write_text("fort123") + (tmp_path / "fort.9").write_text("keep") + (tmp_path / "notes.txt").write_text("keep") + + backup_eirene_files(tmp_path, 7) + + dest = tmp_path / "eirene_sources_000007" + assert dest.is_dir() + assert (dest / "fort.31").read_text() == "fort31" + assert (dest / "fort.44").read_text() == "fort44" + assert (dest / "fort.12").read_text() == "fort12" + assert (dest / "fort.123").read_text() == "fort123" + assert (tmp_path / "fort.31").exists() + assert not (tmp_path / "fort.44").exists() + assert not (tmp_path / "fort.12").exists() + assert not (tmp_path / "fort.123").exists() + assert (tmp_path / "fort.9").exists() + assert (tmp_path / "notes.txt").exists() + +def test_backup_eirene_files_ignores_matching_directories(tmp_path): + (tmp_path / "fort.31").write_text("fort31") + (tmp_path / "fort.123").mkdir() + + backup_eirene_files(tmp_path, 0) + + assert (tmp_path / "fort.123").is_dir() + assert not (tmp_path / "eirene_sources_000000" / "fort.123").exists() + +def test_next_eirene_index_returns_next_after_highest_match(tmp_path): + (tmp_path / "input_sources_000001.nc").touch() + (tmp_path / "input_sources_000007.nc").touch() + (tmp_path / "input_sources_bad.nc").touch() + (tmp_path / "other_000009.nc").touch() + + assert next_eirene_index(tmp_path, "input_sources") == 8 + +def test_next_eirene_index_returns_zero_without_matches(tmp_path): + assert next_eirene_index(tmp_path, "input_sources") == 0 + + +def test_source_filepattern_trailing_underscore_is_normalized(tmp_path): + (tmp_path / "input_sources_000007.nc").touch() + + assert source_filename("input_sources_", 8) == "input_sources_000008.nc" + assert next_eirene_index(tmp_path, "input_sources_") == 8 + + +# ---------------------------------------------------------------------- +# interpolate_all_sources_wrapper tests +# ---------------------------------------------------------------------- + +def test_interpolate_wrapper_expands_mask_and_renames_electrons(monkeypatch): + compute = np.array([True, False, True, False]) + grid_r = np.array([1.0, 2.0, 3.0, 4.0]) + grid_z = np.array([5.0, 6.0, 7.0, 8.0]) + + sub_result = defaultdict(lambda: defaultdict(lambda: defaultdict(dict))) + sub_result["mom1"]["ELECTRONS"]["src1"] = np.array([[10.0, 20.0]]) + sub_result["mom1"]["IONS"]["src1"] = np.array([[30.0, 40.0]]) + + def fake_interpolate_all_sources( + tria, source_dict, r_sub, z_sub, + method="linear", fill_mode="constant", fill_value=0.0 + ): + np.testing.assert_array_equal(r_sub, grid_r[compute]) + np.testing.assert_array_equal(z_sub, grid_z[compute]) + return sub_result + + monkeypatch.setattr( + "neutral_coupling.genex_coupling.genex_eirene_coupling.interpolate_all_sources", + fake_interpolate_all_sources + ) + + out = interpolate_all_sources_wrapper( + tria=None, + source_dict={}, + grid_r=grid_r, + grid_z=grid_z, + compute=compute, + genex_electrons="species_ELECTRONS", + ) + + np.testing.assert_array_equal( + out["mom1"]["species_ELECTRONS"]["src1"], + np.array([[10.0, 0.0, 20.0, 0.0]]) + ) + + np.testing.assert_array_equal( + out["mom1"]["IONS"]["src1"], + np.array([[30.0, 0.0, 40.0, 0.0]]) + ) + + +def test_interpolate_wrapper_keeps_electrons_name_by_default(monkeypatch): + compute = np.array([True, True, False]) + + sub_result = defaultdict(lambda: defaultdict(lambda: defaultdict(dict))) + sub_result["mom"]["ELECTRONS"]["src"] = np.array([[1.0, 2.0]]) + + def fake_interpolate_all_sources(*args, **kwargs): + return sub_result + + monkeypatch.setattr( + "neutral_coupling.genex_coupling.genex_eirene_coupling.interpolate_all_sources", + fake_interpolate_all_sources + ) + + out = interpolate_all_sources_wrapper( + tria=None, + source_dict={}, + grid_r=np.array([1, 2, 3]), + grid_z=np.array([4, 5, 6]), + compute=compute, + ) + + assert "ELECTRONS" in out["mom"] + + +def test_interpolate_wrapper_preserves_dtype(monkeypatch): + compute = np.array([False, True, True]) + + sub_result = defaultdict(lambda: defaultdict(lambda: defaultdict(dict))) + sub_result["mom"]["IONS"]["src"] = np.array( + [[1, 2]], dtype=np.int32 + ) + + def fake_interpolate_all_sources(*args, **kwargs): + return sub_result + + monkeypatch.setattr( + "neutral_coupling.genex_coupling.genex_eirene_coupling.interpolate_all_sources", + fake_interpolate_all_sources + ) + + out = interpolate_all_sources_wrapper( + tria=None, + source_dict={}, + grid_r=np.array([1, 2, 3]), + grid_z=np.array([4, 5, 6]), + compute=compute, + ) + + assert out["mom"]["IONS"]["src"].dtype == np.int32 + + +def test_temperature_interpolation_reuses_direct_values(monkeypatch): + compute = np.array([True, False, True]) + interpolate = MagicMock(return_value=np.array([10.0, 20.0])) + monkeypatch.setattr( + "neutral_coupling.genex_coupling.genex_eirene_coupling.interpolate_source", interpolate + ) + + out = interpolate_temperature_values( + tria="mesh", + temperature_values={ + "Tn_D": np.array([1.0, 2.0]), + "Ti_D": np.array([3.0, 4.0]), + }, + grid_r=np.array([0.0, 1.0, 2.0]), + grid_z=np.array([0.0, 1.0, 2.0]), + compute=compute, + direct_values={"Ti_D": np.array([30.0, 40.0])}, + ) + + np.testing.assert_array_equal(out["Tn_D"], [[10.0, 0.0, 20.0]]) + np.testing.assert_array_equal(out["Ti_D"], [[30.0, 0.0, 40.0]]) + interpolate.assert_called_once() diff --git a/tests/genex/test_genex_interface.py b/tests/genex/test_genex_interface.py new file mode 100644 index 0000000..b33edd9 --- /dev/null +++ b/tests/genex/test_genex_interface.py @@ -0,0 +1,805 @@ +import pytest +import numpy as np +import xarray as xr +from unittest.mock import patch, MagicMock +from torx.normalization.normalization_m import Normalization +from pint import UnitRegistry +from types import SimpleNamespace +from pathlib import Path +ureg = UnitRegistry() + +from neutral_coupling.genex_coupling.genex_interface import ( + wait_for_genex_init, + get_grid_with_ghost_filler, + load_latest_genex_fields, + calculate_temperatures, + toroidal_avg, + species, + get_genex_species, + retry_compute, + materialize_fields, +) + +@pytest.fixture +def fake_norm(): + return Normalization({ + "Te0": 0.04 * ureg.keV, + "Ti0": 0.04 * ureg.keV, + "n0": 1.0e19 / (ureg.meter**(3)), + "c_s0": 1.0 * ureg.meter / ureg.second, + "elementary_charge": 1.0 * ureg.e, + "Mi": 2.0 * ureg.u, + "R0": 1.0 * ureg.meter, + }) + + +@pytest.fixture +def fake_grid(): + grid = MagicMock() + + grid.vector_to_matrix.side_effect = lambda x: x + grid.matrix_to_vector.side_effect = lambda x: x + + return grid + + +@pytest.fixture +def fake_data(): + return xr.DataArray( + np.ones((3, 4)), + dims=("RZ", "phi"), + coords={"RZ": np.arange(3), "phi": np.arange(4)}, + ) + +@pytest.fixture +def fake_species(): + return [ + species("e", -1), # electron + species("D", +1), # ion + ] + +@pytest.fixture +def mocked_io(): + with patch("neutral_coupling.genex_coupling.genex_interface.filepath_resolver") as mock_resolver, \ + patch("neutral_coupling.genex_coupling.genex_interface.xr.open_dataset") as mock_open: + + mock_resolver.return_value = Path("mesh.nc") + yield mock_open + +@patch("neutral_coupling.genex_coupling.genex_interface.get_grid_with_ghost_filler") +@patch("neutral_coupling.genex_coupling.genex_interface.initialize_genex_from_filepath") +def test_wait_for_genex_init_immediate_success(mock_init, mock_grid_loader): + mock_grid = SimpleNamespace(r_u=1, z_u=1) + mock_init.return_value = (mock_grid, "equi", "params", "norm") + mock_grid_loader.return_value = ("r_all", "z_all", "compute_mask") + + result = wait_for_genex_init("path", timeout=1, poll=0) + + assert result == (mock_grid, "equi", "params", "norm", "r_all", + "z_all", "compute_mask") + mock_init.assert_called_once_with("path") + +@patch("neutral_coupling.genex_coupling.genex_interface.get_grid_with_ghost_filler") +@patch("neutral_coupling.genex_coupling.genex_interface.initialize_genex_from_filepath") +def test_wait_for_genex_init_retries_until_valid(mock_init, mock_grid_loader): + calls = {"n": 0} + + def fake_loader(path): + calls["n"] += 1 + if calls["n"] < 3: + raise RuntimeError("not ready") + + mock_grid = SimpleNamespace(r_u=1, z_u=1) + return mock_grid, "equi", "params", "norm" + + mock_init.side_effect = fake_loader + mock_grid_loader.return_value = ("r_all", "z_all", "compute_mask") + + result = wait_for_genex_init("dummy_path", timeout=1, poll=0) + + assert result[0].r_u == 1 + assert calls["n"] == 3 + +@pytest.mark.parametrize( + "coord_names,phi_dim,rvals,zvals,ghost,filler,expected", + [ + ( + ("R", "Z"), + "dim_phi", + [1,2,3], + [4,5,6], + [1,0,1], + [1,1,0], + [True,False,False], + ), + ( + ("x", "y"), + "dim_phi", + [10,20], + [30,40], + [1,1], + [1,0], + [True,False], + ), + ( + ("R", "Z"), + "dim_RZ_grid_phi", + [7,8], + [9,10], + [1,1], + [1,1], + [True,True], + ), + ] +) +def test_get_grid_valid_cases( + mocked_io, + coord_names, + phi_dim, + rvals, + zvals, + ghost, + filler, + expected, +): + rname, zname = coord_names + + ds = xr.Dataset({ + rname: ((phi_dim, "n"), [rvals]), + zname: ((phi_dim, "n"), [zvals]), + "not_ghost": ((phi_dim, "n"), [ghost]), + "not_filler": ((phi_dim, "n"), [filler]), + }) + + mocked_io.return_value = ds + + r, z, compute = get_grid_with_ghost_filler(Path("dummy")) + + assert (r.values == rvals).all() + assert (z.values == zvals).all() + assert (compute.values == expected).all() + +def test_get_grid_unknown_dimension(mocked_io): + ds = xr.Dataset({ + "R": (("foo", "n"), [[1,2]]), + "Z": (("foo", "n"), [[3,4]]), + "not_ghost": (("foo", "n"), [[1,1]]), + "not_filler": (("foo", "n"), [[1,1]]), + }) + + mocked_io.return_value = ds + + with pytest.raises(NotImplementedError): + get_grid_with_ghost_filler(Path("dummy")) + +def test_get_grid_missing_mask(mocked_io): + ds = xr.Dataset({ + "R": (("dim_phi", "n"), [[1]]), + "Z": (("dim_phi", "n"), [[2]]), + "not_filler": (("dim_phi", "n"), [[1]]), + }) + + mocked_io.return_value = ds + + with pytest.raises(KeyError): + get_grid_with_ghost_filler(Path("dummy")) + +@patch("neutral_coupling.genex_coupling.genex_interface.parallel_temperature") +@patch("neutral_coupling.genex_coupling.genex_interface.perpendicular_temperature") +def test_calculate_temperatures(mock_perp, mock_par, fake_norm, fake_data): + + mock_par.return_value = fake_data.copy() + mock_par.return_value.attrs["norm"] = 123 + + mock_perp.return_value = fake_data.copy() + + Ttot, Tpar, Tperp = calculate_temperatures( + params="params", + norm=fake_norm, + spec="D", + n=fake_data.copy(), + u_par=fake_data.copy(), + E_par=fake_data.copy(), + E_perp=fake_data.copy(), + ) + + assert np.allclose(Ttot, (Tpar + 2*Tperp)/3) + assert Ttot.attrs["norm"] == 123 + + mock_par.assert_called_once() + mock_perp.assert_called_once() + +def test_load_latest_genex_fields( + fake_grid, + fake_norm, + fake_data, + fake_species, +): + with ( + patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") as mock_load, + patch("neutral_coupling.genex_coupling.genex_interface.electric_field") as mock_efield, + patch("neutral_coupling.genex_coupling.genex_interface.velocities_m") as mock_vel, + patch("neutral_coupling.genex_coupling.genex_interface.electrostatic_ExB_heat_flux") as mock_q, + patch("neutral_coupling.genex_coupling.genex_interface.calculate_temperatures") as mock_calc_temp, + patch("neutral_coupling.genex_coupling.genex_interface.total_pressure") as mock_total_pressure, + patch("neutral_coupling.genex_coupling.genex_interface.wait_until_genex_stable") as mock_wait, + ): + + mock_wait.return_value = np.array([0.0, 0.001]) + + # ---- mock data loading ---- + def fake_loader(path, spec, field): + da = fake_data.copy() + + # emulate "already time-indexed" output + da = da.expand_dims(tau=[0.0, 0.001]) + + return da + mock_load.side_effect = fake_loader + + # ---- mock derived functions ---- + mock_efield.return_value = "efield" + mock_vel.ExB_velocity.return_value = fake_data.copy() + mock_vel.ExB_velocity.return_value.attrs["norm"] = fake_norm.c_s0 + mock_vel.diamagnetic_velocity.return_value = fake_data.copy() * 2 + mock_vel.diamagnetic_velocity.return_value.attrs["norm"] = fake_norm.c_s0 + mock_total_pressure.return_value = fake_data.copy() + uvec = xr.DataArray( + np.ones((3, 3, 4)), # (vector, RZ, phi) + dims=("vector", "RZ", "phi"), + coords={ + "vector": ["eR", "ePhi", "eZ"], + "RZ": [0, 1, 2], + "phi": [0, 1, 2, 3], + } + ) + mock_vel.parallel_ion_velocity_vector.return_value = uvec + + mock_q.return_value = fake_data + + mock_calc_temp.return_value = (fake_data, None, None) + + out, time = load_latest_genex_fields( + gpath=Path("path"), + all_spec=fake_species, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=-1, + timeout=1, + ) + + assert time == mock_wait.return_value[-1] + mock_wait.assert_called_once() + + # ---- structure checks ---- + assert "n" in out + assert "u_par" in out + assert "Ttot" in out + assert "u_rad" in out + assert "pr" in out + + spec = [] + for sp in fake_species: + spec.append(sp.name) + for s in spec: + assert s in out["n"] + assert s in out["Ttot"] + assert s in out["u_rad"] + + # es_pot and pr special cases + assert "N/A" in out["es_pot"] + assert "N/A" in out["pr"] + assert len(out["pr"]) == 1 + + # radial velocity combination + for s in spec: + assert np.allclose(out["u_rad"][s], 3.0) + + # ensure temperature calculation called + assert mock_calc_temp.call_count == len(spec) + +@patch("neutral_coupling.genex_coupling.genex_interface.wait_until_genex_stable") +@patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") +def test_load_latest_genex_fields_time_index_too_large( + mock_load, mock_wait, fake_grid, fake_norm, fake_species +): + mock_wait.return_value = np.array([0.0, 1.0]) + + # Safety: ensure no data loading happens + mock_load.side_effect = AssertionError("Should not load data") + + with pytest.raises(ValueError, match="time_index"): + load_latest_genex_fields( + gpath="path", + all_spec=fake_species, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=5, + timeout=1, + ) + +def test_load_latest_genex_fields_uses_requested_stable_time_index( + fake_grid, + fake_norm, + fake_data, + fake_species, +): + with ( + patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") as mock_load, + patch("neutral_coupling.genex_coupling.genex_interface.electric_field") as mock_efield, + patch("neutral_coupling.genex_coupling.genex_interface.velocities_m") as mock_vel, + patch("neutral_coupling.genex_coupling.genex_interface.electrostatic_ExB_heat_flux") as mock_q, + patch("neutral_coupling.genex_coupling.genex_interface.calculate_temperatures") as mock_calc_temp, + patch("neutral_coupling.genex_coupling.genex_interface.total_pressure") as mock_total_pressure, + patch("neutral_coupling.genex_coupling.genex_interface.wait_until_genex_stable") as mock_wait, + ): + tau = np.array([0.0, 0.001, 0.002]) + mock_wait.return_value = tau + + def fake_loader(path, spec, field): + return fake_data.copy().expand_dims(tau=tau) + + mock_load.side_effect = fake_loader + mock_efield.return_value = "efield" + mock_vel.ExB_velocity.return_value = fake_data.copy() + mock_vel.ExB_velocity.return_value.attrs["norm"] = fake_norm.c_s0 + mock_vel.diamagnetic_velocity.return_value = fake_data.copy() * 2 + mock_vel.diamagnetic_velocity.return_value.attrs["norm"] = fake_norm.c_s0 + mock_total_pressure.return_value = fake_data.copy() + mock_vel.parallel_ion_velocity_vector.return_value = xr.DataArray( + np.ones((3, 3, 4)), + dims=("vector", "RZ", "phi"), + coords={ + "vector": ["eR", "ePhi", "eZ"], + "RZ": [0, 1, 2], + "phi": [0, 1, 2, 3], + }, + ) + mock_q.return_value = fake_data + mock_calc_temp.return_value = (fake_data, None, None) + + out, time = load_latest_genex_fields( + gpath=Path("path"), + all_spec=fake_species, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=1, + timeout=1, + ) + + assert time == tau[1] + assert set(out["n"]) == {"e", "D"} + +@patch("neutral_coupling.genex_coupling.genex_interface.wait_until_genex_stable") +@patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") +def test_load_latest_genex_fields_allows_zero_mask_changes( + mock_load, + mock_wait, + fake_grid, + fake_norm, + fake_species, +): + tau = np.array([0.0, 1.0]) + mock_wait.return_value = tau + + def fake_loader(path, spec, field): + data = xr.DataArray( + np.ones((3, 4)), + dims=("RZ", "phi"), + coords={"RZ": np.arange(3), "phi": np.arange(4)}, + ) + if field == "n": + data = data.copy() + data.values[0, 0] = 0.0 + return data.expand_dims(tau=tau) + + mock_load.side_effect = fake_loader + + with ( + patch("neutral_coupling.genex_coupling.genex_interface.electric_field", return_value="efield"), + patch("neutral_coupling.genex_coupling.genex_interface.velocities_m") as mock_vel, + patch("neutral_coupling.genex_coupling.genex_interface.electrostatic_ExB_heat_flux") as mock_q, + patch("neutral_coupling.genex_coupling.genex_interface.calculate_temperatures") as mock_calc_temp, + patch("neutral_coupling.genex_coupling.genex_interface.total_pressure") as mock_total_pressure, + ): + velocity = xr.DataArray( + np.ones((3, 4)), dims=("RZ", "phi"), + coords={"RZ": np.arange(3), "phi": np.arange(4)}, + ) + velocity.attrs["norm"] = fake_norm.c_s0 + mock_vel.ExB_velocity.return_value = velocity + mock_vel.diamagnetic_velocity.return_value = velocity * 2 + mock_vel.diamagnetic_velocity.return_value.attrs["norm"] = fake_norm.c_s0 + mock_total_pressure.return_value = xr.DataArray( + np.ones((3, 4)), dims=("RZ", "phi") + ) + mock_vel.parallel_ion_velocity_vector.return_value = xr.DataArray( + np.ones((3, 3, 4)), + dims=("vector", "RZ", "phi"), + coords={ + "vector": ["eR", "ePhi", "eZ"], + "RZ": [0, 1, 2], + "phi": [0, 1, 2, 3], + }, + ) + mock_q.return_value = xr.DataArray( + np.ones((3, 4)), + dims=("RZ", "phi"), + coords={"RZ": np.arange(3), "phi": np.arange(4)}, + ) + mock_calc_temp.return_value = ( + xr.DataArray( + np.ones((3, 4)), + dims=("RZ", "phi"), + coords={"RZ": np.arange(3), "phi": np.arange(4)}, + ), + None, + None, + ) + + out, time = load_latest_genex_fields( + gpath=Path("path"), + all_spec=fake_species, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=-1, + timeout=1, + ) + + assert time == tau[-1] + assert set(out["n"]) == {"e", "D"} + +def test_retry_compute_returns_immediately_on_success(): + fn = MagicMock(return_value="done") + + assert retry_compute(fn, attempts=3, delay=0) == "done" + fn.assert_called_once_with() + +@patch("neutral_coupling.genex_coupling.genex_interface.time.sleep") +def test_retry_compute_retries_hdf_errors(mock_sleep): + fn = MagicMock(side_effect=[RuntimeError("HDF error while reading"), "done"]) + + assert retry_compute(fn, attempts=3, delay=0.25) == "done" + assert fn.call_count == 2 + mock_sleep.assert_called_once_with(0.25) + +@patch("neutral_coupling.genex_coupling.genex_interface.time.sleep") +def test_retry_compute_reraises_non_hdf_errors(mock_sleep): + fn = MagicMock(side_effect=RuntimeError("different failure")) + + with pytest.raises(RuntimeError, match="different failure"): + retry_compute(fn, attempts=3, delay=0.25) + + fn.assert_called_once_with() + mock_sleep.assert_not_called() + +@patch("neutral_coupling.genex_coupling.genex_interface.time.sleep") +def test_retry_compute_raises_after_repeated_hdf_errors(mock_sleep): + fn = MagicMock(side_effect=RuntimeError("HDF error while reading")) + + with pytest.raises(RuntimeError, match="Repeated HDF errors"): + retry_compute(fn, attempts=3, delay=0.25) + + assert fn.call_count == 3 + assert mock_sleep.call_count == 3 + +def test_toroidal_avg(fake_data): + + genex_out = { + "density": { + "D": fake_data, + "C": fake_data * 2, + } + } + + out = toroidal_avg(genex_out) + + for s in ["D", "C"]: + expected = genex_out["density"][s].mean(dim="phi") + assert np.allclose(out["density"][s], expected) + + +def test_materialize_fields_computes_dask_arrays_once(): + import dask.array as da + + source = xr.DataArray( + da.ones((4, 3), chunks=(2, 3)), dims=("phi", "RZ"), + attrs={"norm": 7}, + ) + result = materialize_fields({"n": {"D": source.mean("phi")}}) + + assert not hasattr(result["n"]["D"].data, "__dask_graph__") + assert np.allclose(result["n"]["D"], 1.0) + assert result["n"]["D"].attrs["norm"] == 7 + + +@patch("neutral_coupling.genex_coupling.genex_interface.time.sleep") +@patch("neutral_coupling.genex_coupling.genex_interface.random.uniform", return_value=1.0) +@patch("neutral_coupling.genex_coupling.genex_interface._load_latest_genex_fields_once") +def test_load_transaction_reopens_with_exponential_backoff( + mock_once, mock_uniform, mock_sleep, fake_grid, fake_norm, fake_species +): + mock_once.side_effect = [ + RuntimeError("NetCDF: HDF error"), + RuntimeError("NetCDF: HDF error"), + ("fields", 1.0), + ] + + result = load_latest_genex_fields( + "path", fake_species, fake_grid, "equi", "params", fake_norm, + -1, 1, read_attempts=4, retry_delay=0.5, retry_max_delay=10, + ) + + assert result == ("fields", 1.0) + assert mock_once.call_count == 3 + assert [call.args[0] for call in mock_sleep.call_args_list] == [0.5, 1.0] + + +@patch("neutral_coupling.genex_coupling.genex_interface.time.sleep") +@patch("neutral_coupling.genex_coupling.genex_interface.random.uniform", return_value=1.0) +@patch("neutral_coupling.genex_coupling.genex_interface._load_latest_genex_fields_once") +def test_load_transaction_retries_zero_dimension_race( + mock_once, mock_uniform, mock_sleep, fake_grid, fake_norm, fake_species +): + mock_once.side_effect = [ + ValueError("Cannot handle size zero dimensions"), + ("fields", 1.0), + ] + + result = load_latest_genex_fields( + "path", fake_species, fake_grid, "equi", "params", fake_norm, + -1, 1, read_attempts=4, retry_delay=0.5, retry_max_delay=10, + ) + + assert result == ("fields", 1.0) + assert mock_once.call_count == 2 + mock_sleep.assert_called_once_with(0.5) + + +@patch("neutral_coupling.genex_coupling.genex_interface._load_latest_genex_fields_once") +def test_load_transaction_does_not_retry_unrelated_value_error( + mock_once, fake_grid, fake_norm, fake_species +): + mock_once.side_effect = ValueError("invalid species metadata") + + with pytest.raises(ValueError, match="invalid species metadata"): + load_latest_genex_fields( + "path", fake_species, fake_grid, "equi", "params", fake_norm, + -1, 1, read_attempts=4, + ) + + mock_once.assert_called_once() + + +def test_load_transaction_rejects_unknown_mode(fake_grid, fake_norm, fake_species): + with pytest.raises(ValueError, match="Unknown GENE-X read mode"): + load_latest_genex_fields( + "path", fake_species, fake_grid, "equi", "params", fake_norm, + -1, 1, read_mode="legacy", + ) + +def test_multiple_ions_raises(fake_grid, fake_norm): + all_spec = [ + species("e", -1), + species("D", +1), + species("C", +6), + ] + + with pytest.raises(ValueError, match="2\\+ ion"): + load_latest_genex_fields( + gpath="path", + all_spec=all_spec, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=-1, + timeout=1, + ) + +def test_multiple_electrons_raises(fake_grid, fake_norm): + all_spec = [ + species("e1", -1), + species("e2", -1), + species("D", +1), + ] + + with pytest.raises(ValueError, match="Multiple assumed electrons"): + load_latest_genex_fields( + gpath="path", + all_spec=all_spec, + grid=fake_grid, + equi="equi", + params="params", + norm=fake_norm, + time_index=-1, + timeout=1, + ) + +def test_get_genex_species_basic(): + params = { + "params_species": { + "names": ["e", "D"], + "charges": [-1, 1], + } + } + + result = get_genex_species(params) + + assert len(result) == 2 + assert result[0].name == params["params_species"]["names"][0] + assert result[0].charge == params["params_species"]["charges"][0] + assert result[0].is_electron is True + assert result[1].name == "D" + assert result[1].charge == 1 + assert result[1].is_electron is False + +def test_get_genex_species_ignores_empty(): + params = { + "params_species": { + "names": ["e", " ", "", "D"], + "charges": [-1, 0, 0, 1], + } + } + + result = get_genex_species(params) + + assert len(result) == 2 + names = [s.name for s in result] + assert names == ["e", "D"] + +def test_get_genex_species_charge_alignment(): + params = { + "params_species": { + "names": ["e", "D"], + "charges": [-2, 3], # unusual but valid + } + } + + result = get_genex_species(params) + + assert result[0].charge == -2 + assert result[1].charge == 3 + +def test_get_mom_paths_partitioned(tmp_path): + # create part directories + p1 = tmp_path / "part_0" + p1.mkdir() + (p1 / "mom_2d.nc").touch() + + p2 = tmp_path / "part_1" + p2.mkdir() + (p2 / "mom_2d.nc").touch() + + from neutral_coupling.genex_coupling.genex_interface import get_mom_paths + + result = get_mom_paths(tmp_path) + + assert len(result) == 2 + assert all(p.name == "mom_2d.nc" for p in result) + + +def test_get_mom_paths_single_file(tmp_path): + f = tmp_path / "mom_2d.nc" + f.touch() + + from neutral_coupling.genex_coupling.genex_interface import get_mom_paths + + result = get_mom_paths(tmp_path) + + assert result == [f] + + +def test_get_mom_paths_none(tmp_path): + from neutral_coupling.genex_coupling.genex_interface import get_mom_paths + + result = get_mom_paths(tmp_path) + + assert result == [] + +@patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") +def test_get_tau_for_vars_consistent(mock_load): + import xarray as xr + tau = np.array([0.0, 1.0, 2.0]) + + def fake_loader(path, spec, var): + return xr.DataArray( + np.zeros((3,)), + dims=("tau",), + coords={"tau": tau}, + ) + + mock_load.side_effect = fake_loader + + from neutral_coupling.genex_coupling.genex_interface import get_tau_for_vars + + result = get_tau_for_vars("path", ["e", "D"]) + + assert np.array_equal(result, tau) + + +@patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") +def test_get_tau_for_vars_inconsistent(mock_load): + import xarray as xr + + def fake_loader(path, spec, var): + if spec == "e": + tau = np.array([0.0, 1.0]) + else: + tau = np.array([0.0, 2.0]) + return xr.DataArray( + np.zeros((len(tau),)), + dims=("tau",), + coords={"tau": tau}, + ) + + mock_load.side_effect = fake_loader + + from neutral_coupling.genex_coupling.genex_interface import get_tau_for_vars + + result = get_tau_for_vars("path", ["e", "D"]) + + assert result is None + + +@patch("neutral_coupling.genex_coupling.genex_interface.load_snaps_genex") +def test_get_tau_for_vars_exception(mock_load): + mock_load.side_effect = RuntimeError("mid-write") + + from neutral_coupling.genex_coupling.genex_interface import get_tau_for_vars + + result = get_tau_for_vars("path", ["e"]) + + assert result is None + +@patch("neutral_coupling.genex_coupling.genex_interface.get_tau_for_vars") +@patch("neutral_coupling.genex_coupling.genex_interface.get_mom_paths") +def test_wait_until_genex_stable_success(mock_paths, mock_tau): + tau = np.array([0.0, 1.0]) + + mock_paths.return_value = ["dummy"] + + # simulate: None → tau → tau (stable) + mock_tau.side_effect = [ + None, + tau, + tau, + tau, + ] + + from neutral_coupling.genex_coupling.genex_interface import wait_until_genex_stable + + result = wait_until_genex_stable( + "path", + ["e"], + check_interval=0.0, + stable_time=0.0, # key: eliminate timing dependency + timeout=1.0, + ) + + assert np.array_equal(result, tau) + +@patch("neutral_coupling.genex_coupling.genex_interface.get_tau_for_vars") +@patch("neutral_coupling.genex_coupling.genex_interface.get_mom_paths") +def test_wait_until_genex_stable_timeout(mock_paths, mock_tau): + mock_paths.return_value = ["dummy"] + mock_tau.return_value = None + + from neutral_coupling.genex_coupling.genex_interface import wait_until_genex_stable + + with pytest.raises(RuntimeError, match="did not stabilize"): + wait_until_genex_stable( + "path", + ["e"], + check_interval=0.0, + stable_time=0.0, + timeout=0.01, + ) diff --git a/tests/genex/test_interpolate.py b/tests/genex/test_interpolate.py new file mode 100644 index 0000000..606aa4e --- /dev/null +++ b/tests/genex/test_interpolate.py @@ -0,0 +1,258 @@ +import numpy as np +import pytest +from hypothesis import given, strategies as st +from neutral_coupling.genex_coupling.interpolate import ( + interp_moments, + interpolate_source, + interpolate_all_sources, + build_triangulation +) + +from unittest.mock import patch + +def test_interpolate_all_sources_dispatch_and_structure(): + tria = type("MockTria", (), {})() + + source_dict = { + "mom1": { + "speciesA": { + "src1": np.array([1.0, 2.0]), + "src2": np.array([3.0, 4.0]), + }, + "speciesB": { + "src3": np.array([5.0, 6.0]), + }, + } + } + + grid_r = np.array([0.1]) + grid_z = np.array([0.2]) + + dummy = np.array([42.0]) + + with patch( + "neutral_coupling.genex_coupling.interpolate.interpolate_source", + return_value=dummy, + ) as mock_interp: + out = interpolate_all_sources( + tria, + source_dict, + grid_r, + grid_z, + method="linear", + fill_mode="constant", + fill_value=0.0, + ) + + # Structure preserved + assert "mom1" in out + assert "speciesA" in out["mom1"] + assert "speciesB" in out["mom1"] + + # Correct number of calls (3 leaf sources) + assert mock_interp.call_count == 3 + + # Check reshape applied + assert out["mom1"]["speciesA"]["src1"].shape == (1, len(grid_r)) + assert np.all(out["mom1"]["speciesA"]["src1"] == 42.0) + +def test_interpolate_source_exact_recovery(): + # Simple triangle mesh (3 points) + tria = type("MockTria", (), {})() + tria.incenter = np.array([ + [0.0, 0.0], + [1.0, 0.0], + [0.0, 1.0], + ]) + + source = np.array([1.0, 2.0, 3.0]) + + # Interpolate exactly at the same points + grid_r = tria.incenter[:, 0] + grid_z = tria.incenter[:, 1] + + result = interpolate_source(tria, source, grid_r, grid_z, method="linear", + fill_mode="constant", fill_value=0.0) + + assert np.allclose(result, source) + +def test_interpolate_source_linear_field(): + tria = type("MockTria", (), {})() + tria.incenter = np.array([ + [0.0, 0.0], + [1.0, 0.0], + [0.0, 1.0], + ]) + + # Define linear function f(r,z) = 2r + 3z + source = 2 * tria.incenter[:, 0] + 3 * tria.incenter[:, 1] + + grid_r = np.array([0.25, 0.5]) + grid_z = np.array([0.25, 0.5]) + + result = interpolate_source(tria, source, grid_r, grid_z, method="linear", + fill_mode="constant", fill_value=0.0) + + expected = 2 * grid_r + 3 * grid_z + assert np.allclose(result, expected) + +def test_interpolate_source_outside_domain_zero(): + tria = type("MockTria", (), {})() + tria.incenter = np.array([ + [0.0, 0.0], + [1.0, 0.0], + [0.0, 1.0], + ]) + + source = np.array([1.0, 2.0, 3.0]) + + # Clearly outside convex hull + grid_r = np.array([10.0]) + grid_z = np.array([10.0]) + + result = interpolate_source(tria, source, grid_r, grid_z, method="linear", + fill_mode="constant", fill_value=0.0) + + assert result[0] == 0.0 + +def test_interpolate_source_shape(): + tria = type("MockTria", (), {})() + tria.incenter = np.random.rand(10, 2) + source = np.random.rand(10) + + grid_r = np.random.rand(6) + grid_z = np.random.rand(6) + + result = interpolate_source(tria, source, grid_r, grid_z, method="linear", + fill_mode="constant", fill_value=0.0) + + assert result.shape == grid_r.shape + +# ------------------------- +# build_triangulation +# ------------------------- + +def test_build_triangulation_basic(): + r = np.array([[0, 1], [0, 1]]) + z = np.array([[0, 0], [1, 1]]) + + tri = build_triangulation(r, z) + + # Expect 4 input points + assert tri.points.shape == (4, 2) + + # Points should match flattened input + expected = np.column_stack([r.ravel(), z.ravel()]) + assert np.allclose(tri.points, expected) + +@pytest.fixture +def interp_inputs(): + gmtry = { + "crx": np.array([[[0, 10, 20, 30]]]), # shape (1,1,4) + "cry": np.array([[[0, 100, 200, 300]]]), + } + + grid_r = np.array([1.0]) + grid_z = np.array([2.0]) + + field = np.array([5.0]) + + return gmtry, grid_r, grid_z, field + + +@pytest.mark.parametrize( + "ind, expected_r, expected_z", + [ + ([0, 2], 10.0, 100.0), + ([2, 3], 25.0, 250.0), + ([0, 1, 2, 3], 15.0, 150.0), + ], +) +def test_interp_moments_indices_behavior(ind, expected_r, expected_z): + gmtry = { + "crx": np.array([[[0, 10, 20, 30]]]), + "cry": np.array([[[0, 100, 200, 300]]]), + } + + # Build a triangulation that surrounds the expected point + r = np.array([0.0, 50.0, 0.0, 50.0]) + z = np.array([0.0, 0.0, 300.0, 300.0]) + tri = build_triangulation(r, z) + + # Linear field → exact interpolation + field = r + z + + result = interp_moments(gmtry, tri, field, ind=ind) + + expected = expected_r + expected_z + + assert np.allclose(result[0, 0], expected) + +def test_interp_moments_linear_field(): + # Geometry (simple but nontrivial) + gmtry = { + "crx": np.array([[[0, 1, 0, 1]]]), # (1,1,4) + "cry": np.array([[[0, 0, 1, 1]]]), + } + + # Define interpolation points + grid_r = np.array([0, 1, 0, 1]) + grid_z = np.array([0, 0, 1, 1]) + + tri = build_triangulation(grid_r, grid_z) + + # Linear field: f = r + 2z + field = grid_r + 2 * grid_z + + result = interp_moments(gmtry, tri, field, ind=[0, 1, 2, 3]) + + # Expected interpolation point + r_expected = np.mean(gmtry["crx"][0, 0, :]) + z_expected = np.mean(gmtry["cry"][0, 0, :]) + + expected = r_expected + 2 * z_expected + + assert np.allclose(result[0, 0], expected) + +@given( + nx=st.integers(min_value=1, max_value=5), + ny=st.integers(min_value=1, max_value=5), + npts=st.integers(min_value=4, max_value=20), +) +def test_interp_moments_properties(nx, ny, npts): + + # Geometry + crx = np.random.rand(nx, ny, 4) + cry = np.random.rand(nx, ny, 4) + + gmtry = {"crx": crx, "cry": cry} + + # Interpolation points + grid_r = np.random.rand(npts) + grid_z = np.random.rand(npts) + tri = build_triangulation(grid_r, grid_z) + + field = np.random.rand(npts) + + result = interp_moments(gmtry, tri, field, ind=[0, 1, 2, 3]) + + # ---- Properties ---- + assert result.shape == (nx, ny) + assert not np.isnan(result).any() + assert np.isfinite(result).all() + +@patch("neutral_coupling.genex_coupling.interpolate.griddata") +def test_interp_moments_warns_on_nonstandard_ind(mock_griddata): + gmtry = { + "crx": np.random.rand(1, 1, 4), + "cry": np.random.rand(1, 1, 4), + } + + r = np.array([0.0, 1.0, 0.0, 1.0]) + z = np.array([0.0, 0.0, 1.0, 1.0]) + tri = build_triangulation(r, z) + + field = np.array([1.0, 2.0, 3.0, 4.0]) + + with pytest.warns(UserWarning, match="non-standard ind"): + interp_moments(gmtry, tri, field, ind=[1, 3]) diff --git a/tests/genex/test_multi_temperature_pipeline.py b/tests/genex/test_multi_temperature_pipeline.py new file mode 100644 index 0000000..7e00acd --- /dev/null +++ b/tests/genex/test_multi_temperature_pipeline.py @@ -0,0 +1,257 @@ +from types import SimpleNamespace +from pathlib import Path +import sys + +from netCDF4 import Dataset +import numpy as np +import pytest + +INTEGRATION_DIR = Path(__file__).resolve().parent / "integration" +sys.path.insert(0, str(INTEGRATION_DIR)) + +from imitation_eirene_checker import ( + COLLISION_TEMPERATURE_CONFIG, + DEFAULT_TEMPERATURE_COLLISIONS, + checked_collision_mappers, + checked_sparse_temperature_handler, + requested_strata_output_order, + validate_temperature_collisions, + CheckedRunEirene, +) +from neutral_coupling.common.eirene_io import eirene +from neutral_coupling.common.source_post_processor import SourcePostProcessor +from neutral_coupling.genex_coupling.genex_eirene_coupling import ( + interpolate_all_sources_wrapper, + interpolate_temperature_values, +) +from imitation_eirene_driver import checked_write_nc + + +@pytest.mark.parametrize( + "collision_types", + [ + DEFAULT_TEMPERATURE_COLLISIONS, + ("atom-plasma", "plasma-plasma"), + ("molecule-plasma", "testion-plasma"), + ], +) +def test_multiple_temperature_pipeline_writes_exact_spatial_fields( + tmp_path, collision_types +): + x, z = np.meshgrid( + np.array([0.0, 0.5, 1.0]), + np.array([0.0, 0.5, 1.0]), + ) + points = np.column_stack([x.ravel(), z.ravel()]) + triangle_mesh = SimpleNamespace(incenter=points) + compute = np.ones(points.shape[0], dtype=bool) + + all_collisions = DEFAULT_TEMPERATURE_COLLISIONS + centers = { + collision: points[index] + for index, collision in enumerate(all_collisions) + } + sources = {"particle": {}} + temperatures = {} + expected_peak = {} + + for index, collision in enumerate(collision_types): + center = centers[collision] + distance_squared = np.sum((points - center) ** 2, axis=1) + source = (index + 1.0) * np.exp(-distance_squared / 0.02) + sources["particle"][collision] = {"D": {"SUM": source}} + expected_peak[collision] = int(np.argmax(source)) + + prefix = COLLISION_TEMPERATURE_CONFIG[collision]["prefix"] + label = f"{prefix}D" + temperatures[label] = ( + 10.0 * (index + 1) + + (index + 1) * points[:, 0] + + (index + 2) * points[:, 1] + ) + + processor = SourcePostProcessor( + sources, + temperatures, + collision_mappers=checked_collision_mappers(collision_types), + ) + grouped_sources, used_temperatures = processor.regroup_by_temperature() + + interpolated_sources = interpolate_all_sources_wrapper( + triangle_mesh, + grouped_sources, + points[:, 0], + points[:, 1], + compute, + ) + direct_values = { + label: values + for label, values in temperatures.items() + if label.startswith("Ti_") + } + interpolated_temperatures = interpolate_temperature_values( + triangle_mesh, + used_temperatures, + points[:, 0], + points[:, 1], + compute, + direct_values=direct_values, + ) + + output = tmp_path / "multiple_temperatures.nc" + checked_write_nc( + output, + interpolated_sources, + dim_RZ=points.shape[0], + temperature_values=interpolated_temperatures, + write_temperature=True, + mode="multiple_temperatures", + collision_types=collision_types, + ) + + expected_labels = { + f"{COLLISION_TEMPERATURE_CONFIG[collision]['prefix']}D" + for collision in collision_types + } + assert set(interpolated_temperatures) == expected_labels + assert { + label + for species_sources in interpolated_sources["particle"].values() + for label in species_sources + } == expected_labels + + observed_peaks = [] + with Dataset(output) as nc: + ids = [] + for collision in collision_types: + label = f"{COLLISION_TEMPERATURE_CONFIG[collision]['prefix']}D" + group = nc.groups[f"temperature_{label}"] + ids.append(group.temperature_id) + + written_temperature = group.variables["temperature"][:] + expected_temperature = temperatures[label].reshape(1, -1) + np.testing.assert_allclose( + written_temperature, + expected_temperature, + rtol=1e-12, + atol=1e-12, + ) + assert np.ptp(written_temperature) > 0 + + written_source = group.groups["D"].variables["particle"][:] + peak = int(np.argmax(written_source)) + observed_peaks.append(peak) + assert peak == expected_peak[collision] + assert np.isfinite(written_source).all() + assert np.any(written_source != 0) + + assert len(ids) == len(set(ids)) + assert len(observed_peaks) == len(set(observed_peaks)) + + +def test_checked_temperature_collision_selection_validation(): + assert validate_temperature_collisions( + ("atom-plasma", "plasma-plasma") + ) == ("atom-plasma", "plasma-plasma") + + with pytest.raises(ValueError, match="at least two"): + validate_temperature_collisions(("atom-plasma",)) + with pytest.raises(ValueError, match="Unknown"): + validate_temperature_collisions(("atom-plasma", "not-a-collision")) + with pytest.raises(ValueError, match="unique"): + validate_temperature_collisions(("atom-plasma", "atom-plasma")) + + +def test_requested_strata_output_order_places_sum_last(): + assert requested_strata_output_order(["SUM", 22, 21]) == [ + 21, 22, "SUM" + ] + + +def test_checked_fort_source_writes_one_block_per_stratum(tmp_path): + runner = CheckedRunEirene() + source = np.array([1.0, 2.0, 3.0]) + filepath = tmp_path / "fort.105" + + runner.write_fort_source( + filepath, + source, + "ions", + strata_values=[np.zeros_like(source), source], + ) + + contents = filepath.read_text() + assert contents.count("PARTICLE SOURCE FROM") == 2 + assert contents.count(" 3.000000E+00") == 1 + + +def test_checked_mappers_ignore_pseudo_temperature_labels(): + mapper = checked_collision_mappers( + ("atom-plasma", "plasma-plasma") + )["atom-plasma"] + source = np.array([1.0, 2.0]) + + result = mapper( + mom="particle", + species="D+", + strata_dict={"SUM": source}, + temperature_values={ + "Tn_D": np.array([2.0, 3.0]), + "Tn_ATOMS": np.array([4.0, 5.0]), + }, + context={}, + ) + + assert set(result["values"]) == {"Tn_D"} + np.testing.assert_array_equal(result["values"]["Tn_D"], source) + + +def test_checked_sparse_handler_fills_any_nonempty_pattern(): + temperature = np.array([7.0, np.nan, np.nan]) + density = np.array([1.0, 0.0, 0.0]) + points = np.array([[0.0, 0.0], [1.0, 0.0], [2.0, 0.0]]) + + result = checked_sparse_temperature_handler( + temperature, + density, + points, + threshold=0.0, + ) + + np.testing.assert_array_equal(result, np.full(3, 7.0)) + with pytest.raises(ValueError, match="No positive-density"): + checked_sparse_temperature_handler( + temperature, + np.zeros(3), + points, + threshold=1.0, + ) + + +def test_checked_runner_writes_spatially_varying_fort46(tmp_path): + runner = CheckedRunEirene(mode="multiple_temperatures") + parser = SimpleNamespace( + species={ + "atoms": ["D"], + "molecules": ["D2"], + "test_ions": ["D2+"], + } + ) + R = np.array([1.0, 1.5, 2.0, 2.5]) + Z = np.array([-1.0, -0.5, 0.5, 1.0]) + filepath = tmp_path / "fort.46" + + runner._write_checked_fort46(filepath, parser, R, Z) + + loaded = eirene() + loaded.read_ft46(filepath) + assert loaded.fort46["natm"] == 1 + assert loaded.fort46["nmol"] == 1 + assert loaded.fort46["nion"] == 1 + for suffix in ("a", "m", "i"): + temperature = ( + loaded.fort46["eden" + suffix][:, 0] + / loaded.fort46["pden" + suffix][:, 0] + ) + assert np.isfinite(temperature).all() + assert np.ptp(temperature) > 0 diff --git a/tests/genex/test_write_netcdf.py b/tests/genex/test_write_netcdf.py new file mode 100644 index 0000000..1cfbb19 --- /dev/null +++ b/tests/genex/test_write_netcdf.py @@ -0,0 +1,237 @@ +import numpy as np +import pytest +from netCDF4 import Dataset +from hypothesis import given, strategies as st +from pathlib import Path +import tempfile +import uuid + +from neutral_coupling.genex_coupling.write_netcdf import write_sources_nc + + +@pytest.fixture +def sample_sources(): + """ + Build a sources dictionary: + sources[moment][species][temperature] + """ + + moments = ["density", "energy"] + species = ["D", "C"] + temps = ["Ti", "Te"] + + sources = {} + + for m in moments: + sources[m] = {} + for sp in species: + sources[m][sp] = {} + for t in temps: + sources[m][sp][t] = np.ones((4, 5)) * ( + hash((m, sp, t)) % 10 + ) + + return sources + + +@pytest.fixture +def sample_temperatures(): + return { + "Ti": 10.0, + "Te": 20.0, + } + + +def test_write_sources_with_temperature(tmp_path, sample_sources, + sample_temperatures): + + outfile = tmp_path / "sources_with_temp.nc" + + write_sources_nc( + outfile, + sample_sources, + dim_RZ=4, + dim_phi=5, + temperature_values=sample_temperatures, + write_temperature=True, + ) + + with Dataset(outfile) as nc: + + # --- Check temperature groups exist + assert "temperature_Ti" in nc.groups + assert "temperature_Te" in nc.groups + + for i, temp in enumerate(["Ti", "Te"]): + + grp = nc.groups[f"temperature_{temp}"] + + # --- check attribute + assert grp.temperature_id == np.int32(i+1) + + # --- check temperature variable exists + assert "temperature" in grp.variables + + # --- check species groups + for sp in ["D", "C"]: + assert f"{sp}" in grp.groups + + sp_grp = grp.groups[f"{sp}"] + + for moment in ["density", "energy"]: + varname = f"{moment}" + + assert varname in sp_grp.variables + + data = sp_grp.variables[varname][:] + + expected = sample_sources[moment][sp][temp] + + assert np.allclose(data, expected.T) + +def test_write_sources_without_temperature(tmp_path, sample_sources): + + outfile = tmp_path / "sources_no_temp.nc" + + write_sources_nc( + outfile, + sample_sources, + dim_RZ=4, + dim_phi=5, + temperature_values=None, + write_temperature=False, + ) + + with Dataset(outfile) as nc: + + for i, temp in enumerate(["Ti", "Te"]): + + grp = nc.groups[f"temperature_{temp}"] + + # --- attribute still exists + assert grp.temperature_id == np.int32(i+1) + + # --- temperature variable should NOT exist + assert "temperature" not in grp.variables + + for sp in ["D", "C"]: + sp_grp = grp.groups[f"{sp}"] + + for moment in ["density", "energy"]: + + varname = f"{moment}" + + assert varname in sp_grp.variables + + data = sp_grp.variables[varname][:] + + expected = sample_sources[moment][sp][temp] + + assert np.allclose(data, expected.T) + +# --- Hypothesis strategy for sources dict --- +@st.composite +def sources_strategy(draw): + identifier = st.from_regex(r"[A-Za-z][A-Za-z0-9_]{0,5}", fullmatch=True) + + moments = draw(st.lists(identifier, min_size=2, max_size=4, unique=True)) + species = draw(st.lists(identifier, min_size=2, max_size=4, unique=True)) + temps = draw(st.lists(st.one_of(identifier, st.just(None)), + min_size=1, max_size=3, unique=True)) + + shape = draw(st.tuples(st.integers(2, 6), st.integers(2, 6))) + + sources = {} + temperature_values = {} + + for m in moments: + sources[m] = {} + for sp in species: + sources[m][sp] = {} + for t in temps: + arr = np.random.rand(*shape) + sources[m][sp][t] = arr + + if t is not None: + temperature_values[t] = np.random.rand() * 100 + + return sources, temperature_values, shape, moments, species, temps + + +@given(sources_strategy(), st.booleans()) +def test_write_sources_property(data, write_temperature): + sources, temperature_values, shape, moments, species, temps = data + + with tempfile.TemporaryDirectory() as tmpdir: + outfile = Path(tmpdir) / f"test_{uuid.uuid4().hex}.nc" + + write_sources_nc( + outfile, + sources, + dim_RZ=shape[0], + dim_phi=shape[1], + temperature_values=temperature_values if write_temperature else None, + write_temperature=write_temperature, + ) + + with Dataset(outfile) as nc: + # --- global dimensions + assert "dim_RZ" in nc.dimensions + assert "dim_phi" in nc.dimensions + assert nc.dimensions["dim_RZ"].size == shape[0] + assert nc.dimensions["dim_phi"].size == shape[1] + + # --- expected temperature groups (order-independent) + expected_groups = { + f"temperature_{t if t is not None else 'implicit'}" + for t in temps + } + + assert set(nc.groups.keys()) == expected_groups + + # --- build mapping: group_name -> temperature_id + ids = { + name: nc.groups[name].temperature_id + for name in nc.groups + } + + # IDs should be consecutive starting at 1 + assert sorted(ids.values()) == list(range(1, len(ids) + 1)) + + # --- iterate through groups + for temp in temps: + grp_name = f"temperature_{temp if temp is not None else 'implicit'}" + tgrp = nc.groups[grp_name] + + # --- temperature variable behavior + if temp is None: + assert "temperature" not in tgrp.variables + + elif write_temperature: + assert "temperature" in tgrp.variables + + expected_temp = np.full( + (shape[1], shape[0]), # (dim_phi, dim_RZ) + temperature_values[temp], + ) + + np.testing.assert_allclose( + tgrp.variables["temperature"][:], + expected_temp, + ) + else: + assert "temperature" not in tgrp.variables + + # --- species + moments + for sp in species: + spgrp = tgrp.groups[f"{sp}"] + + for mom in moments: + varname = f"{mom}" + assert varname in spgrp.variables + + data_nc = spgrp.variables[varname][:] + expected = sources[mom][sp][temp] + + # writer stores (dim_phi, dim_RZ) + np.testing.assert_allclose(data_nc, expected.T)