From bf9f263bd739ac8f60422d36d7eac348d69ef25a Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 15 Jun 2026 12:46:11 -0700 Subject: [PATCH 1/4] update: standata latest --- config.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/config.yml b/config.yml index 1ec13a630..1a9fa1bdd 100644 --- a/config.yml +++ b/config.yml @@ -51,7 +51,7 @@ notebooks: - emfs:/drive/packages/watchdog-2.3.1-py3-none-any.whl - name: specific_examples packages_pyodide: - - mat3ra-standata==2026.5.15.post0 + - mat3ra-standata # - mat3ra-notebooks-utils[utils_standata] - name: api packages_pyodide: @@ -73,7 +73,7 @@ notebooks: - jinja2 - emfs:/drive/packages/pydantic_core-2.18.2-py3-none-any.whl - emfs:/drive/packages/pydantic-2.7.1-py3-none-any.whl - - mat3ra-standata==2026.5.15.post0 + - mat3ra-standata - mat3ra-ide - mat3ra-api-client - requests From 76028d07307660c3f4c187d3feef2c119f813a3c Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 24 Jun 2026 11:22:00 -0700 Subject: [PATCH 2/4] update: revert version to the tip --- config.yml | 9 ++++----- pyproject.toml | 12 ++++++------ 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/config.yml b/config.yml index ad1e07854..824db6bb7 100644 --- a/config.yml +++ b/config.yml @@ -29,8 +29,7 @@ notebooks: - emfs:/drive/packages/pydantic-2.7.1-py3-none-any.whl - pymatgen-analysis-defects<=2024.4.23 - mat3ra-periodic-table - - mat3ra-esse==2026.4.29.post0 - - mat3ra-made>=2025.12.29.post0 + - mat3ra-made # packages below are used when made is installed from GH wheel (made should be installed from below) # - https://exabyte-io.github.io/made/mat3ra_made-0.1.dev1+ge64d360b8-py3-none-any.whl # - mat3ra-code @@ -78,9 +77,9 @@ notebooks: - mat3ra-ide - mat3ra-api-client - requests - - mat3ra-ade==2026.4.29.post0 - - mat3ra-mode==2026.3.4.post0 - - mat3ra-wode==2026.5.23.post0 + - mat3ra-ade + - mat3ra-mode + - mat3ra-wode - mat3ra-prode - name: torch packages_pyodide: diff --git a/pyproject.toml b/pyproject.toml index 4e0badc70..62969f508 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,7 +21,7 @@ jupyterlite = [ ] utils_standata = [ "mat3ra-utils", - "mat3ra-standata==2026.5.15.post0", + "mat3ra-standata", ] api = [ "mat3ra-api-client", @@ -36,15 +36,15 @@ materials = [ "mat3ra-notebooks-utils[utils_standata]", "pymatgen==2024.4.13", "pymatgen-analysis-defects<=2024.4.23", - "mat3ra-made>=2026.4.2.post0", + "mat3ra-made", "mat3ra-periodic-table" ] workflows = [ "mat3ra-notebooks-utils[materials]", - "mat3ra-esse==2026.4.29.post0", - "mat3ra-mode==2026.3.4.post0", - "mat3ra-wode==2026.5.23.post0", - "mat3ra-ade==2026.4.29.post0", + "mat3ra-esse", + "mat3ra-mode", + "mat3ra-wode", + "mat3ra-ade", "mat3ra-prode", "mat3ra-ide", "mat3ra-notebooks-utils[api]" From f2498c68e50d0cab10ca2f96c9e37e8a51a4285a Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 24 Jun 2026 11:23:25 -0700 Subject: [PATCH 3/4] update: revert workaround --- src/py/mat3ra/notebooks_utils/workflow.py | 18 ++++-------------- 1 file changed, 4 insertions(+), 14 deletions(-) diff --git a/src/py/mat3ra/notebooks_utils/workflow.py b/src/py/mat3ra/notebooks_utils/workflow.py index c01695dcb..594332866 100644 --- a/src/py/mat3ra/notebooks_utils/workflow.py +++ b/src/py/mat3ra/notebooks_utils/workflow.py @@ -32,24 +32,17 @@ def patch_workflow_qe_input( Example: patch_workflow_qe_input(workflow, {"system": {"vdw_corr": "d3_grimme"}}, ["pw_relax"]) """ - # TODO: remove the dict handling when WA is updated, and use latest Standata/Wode/Ade here for subworkflow in workflow.subworkflows: for unit_name in unit_names: if not (unit := subworkflow.get_unit_by_name(name=unit_name)): continue for input_item in getattr(unit, "input", []): - if isinstance(input_item, dict): - template_name = input_item.get("name") - content = input_item.get("content") - else: - template = input_item.template - template_name = template.name - content = template.content + template = input_item.template + template_name = template.name + content = template.content if input_name not in (None, template_name): continue - if content is None: - continue for section, updates in parameters.items(): name = section.lstrip("&") @@ -63,9 +56,6 @@ def patch_workflow_qe_input( body = re.sub(pattern, line, body) if re.search(pattern, body) else f"{body.rstrip()}\n{line}\n" content = content[: match.start()] + header + body + footer + content[match.end() :] - if isinstance(input_item, dict): - input_item["content"] = content - else: - template.set_content(content) + template.set_content(content) subworkflow.set_unit(unit) return workflow From 5358f7e8df7304d7088e1b30d05ee8ddeba9a8cd Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 24 Jun 2026 11:24:24 -0700 Subject: [PATCH 4/4] update: get_context_item_data --- other/materials_designer/workflows/band_gap.ipynb | 8 ++++---- .../workflows/band_structure.ipynb | 10 +++++----- .../workflows/band_structure_hse.ipynb | 12 ++++++------ .../workflows/band_structure_magn.ipynb | 11 +++++------ .../workflows/equation_of_state.ipynb | 6 +++--- other/materials_designer/workflows/relaxation.ipynb | 4 ++-- .../workflows/surface_energy.ipynb | 2 +- .../materials_designer/workflows/total_energy.ipynb | 6 +++--- .../workflows/total_energy_post_processing.ipynb | 4 ++-- .../workflows/valence_band_offset.ipynb | 6 +++--- 10 files changed, 34 insertions(+), 35 deletions(-) diff --git a/other/materials_designer/workflows/band_gap.ipynb b/other/materials_designer/workflows/band_gap.ipynb index 6ee08f63a..3070a7a04 100644 --- a/other/materials_designer/workflows/band_gap.ipynb +++ b/other/materials_designer/workflows/band_gap.ipynb @@ -393,24 +393,24 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " unit = workflow.subworkflows[0].get_unit_by_name(name_regex=\"relax\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data())\n", " workflow.subworkflows[0].set_unit(unit)\n", "\n", "if SCF_KGRID is not None:\n", " for unit_name in [\"pw_scf\", \"pw_scf_hse\"]:\n", " unit = bg_subworkflow.get_unit_by_name(name=unit_name)\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " bg_subworkflow.set_unit(unit)\n", "\n", "if NSCF_KGRID is not None:\n", " unit = bg_subworkflow.get_unit_by_name(name=\"pw_nscf\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=NSCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=NSCF_KGRID, isEdited=True).get_context_item_data())\n", " bg_subworkflow.set_unit(unit)\n", "\n", "if ECUTWFC is not None:\n", - " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).yield_data()\n", + " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).get_context_item_data()\n", " for unit_name in [\"pw_relax\", \"pw_vc-relax\", \"pw_scf\", \"pw_scf_hse\", \"pw_nscf\"]:\n", " for swf in workflow.subworkflows:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", diff --git a/other/materials_designer/workflows/band_structure.ipynb b/other/materials_designer/workflows/band_structure.ipynb index 7d01c487c..da1d243b1 100644 --- a/other/materials_designer/workflows/band_structure.ipynb +++ b/other/materials_designer/workflows/band_structure.ipynb @@ -403,29 +403,29 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " unit = workflow.subworkflows[0].get_unit_by_name(name_regex=\"relax\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data())\n", " workflow.subworkflows[0].set_unit(unit)\n", "\n", "if SCF_KGRID is not None:\n", " unit = bs_subworkflow.get_unit_by_name(name=\"pw_scf\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " bs_subworkflow.set_unit(unit)\n", "\n", "if KPATH is not None:\n", " unit = bs_subworkflow.get_unit_by_name(name=\"pw_bands\")\n", " if unit:\n", - " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).yield_data())\n", + " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).get_context_item_data())\n", " bs_subworkflow.set_unit(unit)\n", "\n", "if NSCF_KGRID is not None:\n", " unit = bs_subworkflow.get_unit_by_name(name=\"pw_nscf\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=NSCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=NSCF_KGRID, isEdited=True).get_context_item_data())\n", " bs_subworkflow.set_unit(unit)\n", "\n", "if ECUTWFC is not None:\n", - " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).yield_data()\n", + " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).get_context_item_data()\n", " for unit_name in [\"pw_relax\", \"pw_vc-relax\", \"pw_scf\", \"pw_bands\", \"pw_nscf\"]:\n", " for swf in workflow.subworkflows:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", diff --git a/other/materials_designer/workflows/band_structure_hse.ipynb b/other/materials_designer/workflows/band_structure_hse.ipynb index 0d30400b2..e2ca4cabd 100644 --- a/other/materials_designer/workflows/band_structure_hse.ipynb +++ b/other/materials_designer/workflows/band_structure_hse.ipynb @@ -408,29 +408,29 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " unit = workflow.subworkflows[0].get_unit_by_name(name_regex=\"relax\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data())\n", " workflow.subworkflows[0].set_unit(unit)\n", "\n", "if SCF_KGRID is not None:\n", " unit = preliminary_scf_subworkflow.get_unit_by_name(name=\"pw_scf\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " preliminary_scf_subworkflow.set_unit(unit)\n", "\n", " unit = main_hse_subworkflow.get_unit_by_name(name=\"pw_scf_bands_hse\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", - " unit.add_context(PointsGridDataProvider(name=\"qgrid\", dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", + " unit.add_context(PointsGridDataProvider(name=\"qgrid\", dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " main_hse_subworkflow.set_unit(unit)\n", "\n", "if KPATH is not None:\n", " unit = main_hse_subworkflow.get_unit_by_name(name=\"pw_scf_bands_hse\")\n", " if unit:\n", - " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).yield_data())\n", + " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).get_context_item_data())\n", " main_hse_subworkflow.set_unit(unit)\n", "\n", "if ECUTWFC is not None:\n", - " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).yield_data()\n", + " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).get_context_item_data()\n", " for unit_name in [\"pw_relax\", \"pw_vc-relax\", \"pw_scf_bands_hse\"]:\n", " for swf in workflow.subworkflows:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", diff --git a/other/materials_designer/workflows/band_structure_magn.ipynb b/other/materials_designer/workflows/band_structure_magn.ipynb index 2dcadffa5..5072c52da 100644 --- a/other/materials_designer/workflows/band_structure_magn.ipynb +++ b/other/materials_designer/workflows/band_structure_magn.ipynb @@ -429,23 +429,23 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " unit = workflow.subworkflows[0].get_unit_by_name(name_regex=\"relax\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data())\n", " workflow.subworkflows[0].set_unit(unit)\n", "\n", "if SCF_KGRID is not None:\n", " unit = bs_subworkflow.get_unit_by_name(name=\"pw_scf_magn\")\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " bs_subworkflow.set_unit(unit)\n", "\n", "if KPATH is not None:\n", " unit = bs_subworkflow.get_unit_by_name(name=\"pw_bands_magn\")\n", " if unit:\n", - " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).yield_data())\n", + " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).get_context_item_data())\n", " bs_subworkflow.set_unit(unit)\n", "\n", "if ECUTWFC is not None:\n", - " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).yield_data()\n", + " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True).get_context_item_data()\n", " for unit_name in [\"pw_relax\", \"pw_vc-relax\", \"pw_scf_magn\", \"pw_bands_magn\"]:\n", " for swf in workflow.subworkflows:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", @@ -586,8 +586,7 @@ " queue=QUEUE_NAME,\n", " ppn=PPN\n", ")\n", - "print(f\"Using cluster: {compute.cluster.hostname}, queue: {QUEUE_NAME}, ppn: {PPN}\")\n", - "compute.cluster" + "print(f\"Using cluster: {compute.cluster.hostname}, queue: {QUEUE_NAME}, ppn: {PPN}\")" ] }, { diff --git a/other/materials_designer/workflows/equation_of_state.ipynb b/other/materials_designer/workflows/equation_of_state.ipynb index 7413c66ea..9ab1944aa 100644 --- a/other/materials_designer/workflows/equation_of_state.ipynb +++ b/other/materials_designer/workflows/equation_of_state.ipynb @@ -83,7 +83,7 @@ "WORKFLOW_SEARCH_TERM = \"total_energy.json\" # Search term for Workflows Standata\n", "APPLICATION_NAME = \"espresso\" # Can be switched to another supported application\n", "# Optional and mainly relevant for workflow/application combinations that expose a relaxation subworkflow.\n", - "ADD_RELAXATION = None\n", + "ADD_RELAXATION = False\n", "\n", "# Optional and mainly relevant for periodic plane-wave workflows such as Quantum ESPRESSO.\n", "RELAXATION_KGRID = None # e.g., [4, 4, 4]\n", @@ -424,14 +424,14 @@ "from mat3ra.wode.context.providers import PointsGridDataProvider\n", "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", - " new_context_relax = PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data()\n", + " new_context_relax = PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data()\n", " relaxation_subworkflow = workflow.subworkflows[0]\n", " unit_to_modify_relax = relaxation_subworkflow.get_unit_by_name(name_regex=\"relax\")\n", " unit_to_modify_relax.add_context(new_context_relax)\n", " relaxation_subworkflow.set_unit(unit_to_modify_relax)\n", "\n", "if SCF_KGRID is not None:\n", - " new_context_scf = PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data()\n", + " new_context_scf = PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data()\n", " total_energy_subworkflow = workflow.subworkflows[1 if ADD_RELAXATION else 0]\n", " unit_to_modify_scf = total_energy_subworkflow.get_unit_by_name(name=\"pw_scf\")\n", " unit_to_modify_scf.add_context(new_context_scf)\n", diff --git a/other/materials_designer/workflows/relaxation.ipynb b/other/materials_designer/workflows/relaxation.ipynb index 8d4edd4fd..23da7cdb7 100644 --- a/other/materials_designer/workflows/relaxation.ipynb +++ b/other/materials_designer/workflows/relaxation.ipynb @@ -377,12 +377,12 @@ " for unit_name in relax_unit_names:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", " if unit:\n", - " unit.add_context(PointsGridDataProvider(dimensions=KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=KGRID, isEdited=True).get_context_item_data())\n", " swf.set_unit(unit)\n", "\n", "if ECUTWFC is not None:\n", " cutoffs_context = PlanewaveCutoffsContextProvider(wavefunction=ECUTWFC, density=ECUTRHO,\n", - " isEdited=True).yield_data()\n", + " isEdited=True).get_context_item_data()\n", " for swf in workflow.subworkflows:\n", " for unit_name in relax_unit_names:\n", " unit = swf.get_unit_by_name(name=unit_name)\n", diff --git a/other/materials_designer/workflows/surface_energy.ipynb b/other/materials_designer/workflows/surface_energy.ipynb index 084c12133..10f20e754 100644 --- a/other/materials_designer/workflows/surface_energy.ipynb +++ b/other/materials_designer/workflows/surface_energy.ipynb @@ -400,7 +400,7 @@ "\n", "def apply_workflow_kgrids(workflow: Workflow, scf_kgrid=None) -> Workflow:\n", " if scf_kgrid is not None:\n", - " new_context_scf = PointsGridDataProvider(dimensions=scf_kgrid, isEdited=True).yield_data()\n", + " new_context_scf = PointsGridDataProvider(dimensions=scf_kgrid, isEdited=True).get_context_item_data()\n", " for subworkflow in workflow.subworkflows:\n", " unit_names = [unit.name for unit in subworkflow.units]\n", " if \"pw_scf\" not in unit_names:\n", diff --git a/other/materials_designer/workflows/total_energy.ipynb b/other/materials_designer/workflows/total_energy.ipynb index 453134b35..eb47acd81 100644 --- a/other/materials_designer/workflows/total_energy.ipynb +++ b/other/materials_designer/workflows/total_energy.ipynb @@ -78,7 +78,7 @@ "# 4. Workflow parameters\n", "WORKFLOW_SEARCH_TERM = \"total_energy.json\" # Search term for Workflows Standata\n", "APPLICATION_NAME = \"espresso\" # Specify application name (e.g., \"espresso\", \"vasp\", \"nwchem\")\n", - "ADD_RELAXATION = None # Whether to add relaxation subworkflow as first unit\n", + "ADD_RELAXATION = False # Whether to add relaxation subworkflow as first unit\n", "\n", "# set k-grid for relaxation and SCF (if not set, KPPRA is used by default)\n", "RELAXATION_KGRID = None # e.g., [4, 4, 4]\n", @@ -378,14 +378,14 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " new_context_relax = PointsGridDataProvider(dimensions=RELAXATION_KGRID,\n", - " isEdited=True).yield_data() if ADD_RELAXATION else None\n", + " isEdited=True).get_context_item_data() if ADD_RELAXATION else None\n", " relaxation_subworkflow = workflow.subworkflows[0]\n", " unit_to_modify_relax = relaxation_subworkflow.get_unit_by_name(name_regex=\"relax\")\n", " unit_to_modify_relax.add_context(new_context_relax)\n", " relaxation_subworkflow.set_unit(unit_to_modify_relax)\n", "\n", "if SCF_KGRID is not None:\n", - " new_context_scf = PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data()\n", + " new_context_scf = PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data()\n", " band_gap_subworkflow = workflow.subworkflows[1 if ADD_RELAXATION else 0]\n", " unit_to_modify_scf = band_gap_subworkflow.get_unit_by_name(name=\"pw_scf\")\n", " unit_to_modify_scf.add_context(new_context_scf)\n", diff --git a/other/materials_designer/workflows/total_energy_post_processing.ipynb b/other/materials_designer/workflows/total_energy_post_processing.ipynb index e0f69d59b..61c07f219 100644 --- a/other/materials_designer/workflows/total_energy_post_processing.ipynb +++ b/other/materials_designer/workflows/total_energy_post_processing.ipynb @@ -464,12 +464,12 @@ "\n", "if RELAXATION_KGRID is not None and ADD_RELAXATION:\n", " unit = workflow.subworkflows[0].get_unit_by_name(name_regex=\"relax\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=RELAXATION_KGRID, isEdited=True).get_context_item_data())\n", " workflow.subworkflows[0].set_unit(unit)\n", "\n", "if SCF_KGRID is not None:\n", " unit = pp_subworkflow.get_unit_by_name(name=\"pw_scf\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " pp_subworkflow.set_unit(unit)\n", "\n", "visualize_workflow(workflow)" diff --git a/other/materials_designer/workflows/valence_band_offset.ipynb b/other/materials_designer/workflows/valence_band_offset.ipynb index a9136b780..1d081be9d 100644 --- a/other/materials_designer/workflows/valence_band_offset.ipynb +++ b/other/materials_designer/workflows/valence_band_offset.ipynb @@ -444,18 +444,18 @@ "\n", " if SCF_KGRID is not None and \"pw_scf\" in unit_names:\n", " unit = subworkflow.get_unit_by_name(name=\"pw_scf\")\n", - " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).yield_data())\n", + " unit.add_context(PointsGridDataProvider(dimensions=SCF_KGRID, isEdited=True).get_context_item_data())\n", " subworkflow.set_unit(unit)\n", "\n", " if KPATH is not None and \"pw_bands\" in unit_names:\n", " unit = subworkflow.get_unit_by_name(name=\"pw_bands\")\n", - " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).yield_data())\n", + " unit.add_context(PointsPathDataProvider(path=KPATH, isEdited=True).get_context_item_data())\n", " subworkflow.set_unit(unit)\n", "\n", " if ECUTWFC is not None:\n", " cutoffs_context = PlanewaveCutoffsContextProvider(\n", " wavefunction=ECUTWFC, density=ECUTRHO, isEdited=True\n", - " ).yield_data()\n", + " ).get_context_item_data()\n", " for unit_name in scf_unit_names:\n", " if unit_name not in unit_names:\n", " continue\n",