Repo reorganization v2 (and final, hopefully)

.gitignore

@@ -4,6 +4,15 @@
 *.log
 *.out
 *.pkl
+summary.*
+statepoint.*
+
+# temporary files
+my_openmc_results.h5
+
+# attempt/sketch files 
+DELETE*
+delete*
 
 # Compiler python objects
 *.pyc
@@ -15,9 +24,6 @@
 *~
 *.swp
 
-# HDF5 files
-*.h5
-
 # Images
 *.png
 *.ppm
@@ -41,6 +47,7 @@
 .python-version
 .coverage
 htmlcov
+openmc_fusion_benchmarks.egg-info/
 
 # macOS
 *.DS_Store

LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2023 MIT PSFC
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

MANIFEST.in

@@ -0,0 +1,2 @@
+include LICENSE
+include pyproject.toml

README.md

@@ -0,0 +1,22 @@
+# openmc_sinbad_benchmarks
+
+## Installation
+```
+pip install .
+```
+
+## Folder organization
+The `src` folder provides all the classes and functions of the package. It also has additional data in the `data` subfolder (e.g. IRDFF-2 cross sections) and some neutron source characteristics, importable as `openmc.Source` object, in the `neutron_sources` subfolder (so far there is only the Frascati Neutron Generator - FNG energy and angular characteristics).
+
+The `notebooks` folder contains some useful tutorial notebooks.
+
+The `models` folder has all the models and benchmarks covered by this repo (e.g. the `fng-str` and `fns-duct` benchmarks). Each bechmark provides an `openmc_model.py` file that has the Python API input file for the relative openmc model. It can be run via command line and often has some different options for running it. There should be also a `postprocessing.ipynb` jupyter notebook for quick result visualizatin and confrontation against other experimental or other codes' results. 
+
+## Interactive database
+Each model has a `results_database` subfolder that contains the experimental results as well as previous simulation results of the benchmark in form of hdf files. Tutorial notebooks in the `notebooks` folder show how to navigate those files. All the hdf files belonging to the same model should have same structure (same tallies, with the same name, postprocessed in the same way and extractable in the same way). Each `results_database` subfolder should have at least an `experiment.h5` file. Results from openmc and other codes are more than welcome, especially if built consistently with the files already present.
+
+## Contribute
+The contribution workflow is semi-authomatized for the openmc code. Users can run any openmc model and then the postprocessing notebook for a direct validation of the openmc version they use but they can also contribute to the repository. It is sufficient to:
+- Run an openmc model (with sufficient number of particles)
+- Postprocess them (see `read_openmc_statepoints.ipynb` notebook)
+- Push results to the `results_database` folder relative to the tested model provide as many info as possible (i.e. code version, nuclear data library, number of particles run etc. - see `push_openmc_to_database.ipynb` notebook)

TODO.md

@@ -0,0 +1,13 @@
+# to do
+- the to_hdf method should be revised: one should be able to provide the "when" and "where" and a default hdf_file name should be added, think about the xaxis thing as well (?)
+- the to_hdf file should be more resilient to errors
+- move the tally_h5 functiono out of the OpenmcResults class for more versatility (made necessary by the fng_duct heating tally)
+
+## tests
+
+## notebooks
+
+## clean postprocessing
+- being able to extract tally from statepoint files
+- pick tally from database
+- mean, std_dev, rel_std_dev, ratio_of_means, over_lethargy, heating