WMD-group / SMACT

Python package to aid materials design and informatics
https://smact.readthedocs.io
MIT License
100 stars 22 forks source link

Merge master into develop branch #335

Closed AntObi closed 2 days ago

AntObi commented 2 days ago

Summary by CodeRabbit

Release Notes

coderabbitai[bot] commented 2 days ago

[!CAUTION]

Review failed

The pull request is closed.

Walkthrough

The changes in this pull request encompass updates to the CI workflow, documentation, Jupyter notebooks, and various Python files. Key modifications include enhancements to dependency management in the CI configuration, version updates in documentation files, and improvements to several Jupyter notebooks for clarity and functionality. Additionally, updates to Python files involve changes to method signatures, the introduction of new parameters, and adjustments to error handling, particularly in relation to the handling of zipped sequences and the parsing of species data.

Changes

File Path Change Summary
.github/workflows/ci.yml Updated dependency installation command to include optional extras; added MP_API_KEY env variable for tests.
docs/conf.py Version updated from "2.7" to "2.8"; release updated from "2.7.0" to "2.8.0"; branch reference changed to "master".
docs/examples/oxidation_states.ipynb Updated imports, modified output of get_included_species, refined print statements, and changed structure loading method.
docs/requirements.txt Updated tornado package version from 6.4.1 to 6.4.2.
docs/tutorials.rst Reordered tutorial entries and added a new tutorial entry for filtering_icsd_oxidation_states.ipynb.
docs/tutorials/crystal_space.ipynb Enhanced markdown content, updated Colab link, modified package installation command, and changed kernel specification.
docs/tutorials/crystal_space_visualisation.ipynb Updated Colab link, consolidated installation commands, and modified kernel specification.
docs/tutorials/oxidation_states.ipynb Updated hyperlink to point to the master branch; no changes to logic.
docs/tutorials/smact_generation_of_solar_oxides.ipynb Updated Colab link, modified installation command, and changed kernel specification and Python version.
docs/tutorials/smact_validity_of_GNoMe.ipynb Updated Colab link, modified data loading path, and changed kernel specification and Python version.
pyproject.toml Updated project version to 2.8, relaxed pymatgen version constraints, added new optional dependencies, and updated tool configurations.
smact/__init__.py Updated attribute name from oxidation_states_icsd to oxidation_states_icsd16.
smact/builder.py Modified zip function calls in cubic_perovskite and wurtzite functions to include strict=False.
smact/data_loader.py Updated dictionary construction in lookup_element_data to include strict=False in zip.
smact/dopant_prediction/doper.py Added strict=False to zip in _merge_dicts method.
smact/screening.py Updated zip calls in multiple functions to include strict=False; modified oxidation_states_set parameters.
smact/structure_prediction/mutation.py Added Callable to imports and updated alpha parameter in methods for explicit type hinting.
smact/structure_prediction/structure.py Added strict=False to zip calls in parsing methods and refined error handling in from_mp.
smact/structure_prediction/utilities.py Updated parse_spec function with new logic and added _parse_spec_old for fallback parsing.
smact/tests/test_core.py Updated test parameters for test_smact_validity to reflect new oxidation state definitions.
smact/tests/test_doper.py Added strict=False to zip in test_dopant_prediction.
smact/tests/test_structure.py Updated zip calls in tests to include strict=False for flexible iteration.
smact/tests/test_utils.py Adjusted test conditions with pytest for improved error handling and added cleanup steps.
smact/utils/composition.py Added strict=False to zip calls in comp_maker function and updated docstring.
smact/utils/crystal_space/generate_composition_with_smact.py Added strict=False to zip calls in convert_formula and main function.
smact/utils/oxidation.py Updated get_species_occurrences_df method to include sort_by_occurrences parameter.

Possibly related PRs

Suggested labels

dependencies, bug, enhancement, docs, feature

Poem

🐇 In the garden where changes bloom,
New paths are forged, dispelling gloom.
With dependencies spruced and docs refined,
Our code hops forward, well-aligned.
Let tests run free, with errors tamed,
In the world of SMACT, we’re unashamed! 🌼


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