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WMD-group / SMACT

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

Download crystal space optional dependencies in ci #331

Closed AntObi closed 1 week ago

AntObi commented 1 week ago

Download optional dependencies

Description

Optional dependencies are required to test some of the functions in the package. This PR ensures that these dependencies are included in the GitHub Actions workflow

Type of change

How Has This Been Tested?

Test Configuration:

Reviewers

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Checklist

Summary by CodeRabbit

coderabbitai[bot] commented 1 week ago

Walkthrough

The pull request modifies the CI workflow configuration in the .github/workflows/ci.yml file by updating the dependency installation command within the test job. The command has been changed from pip install -e . to pip install -e ".[crystal_space,dev]", which now includes additional optional dependencies. Additionally, the pyproject.toml file has been updated to reflect changes in project versioning, Python version requirements, and dependency specifications. Other files have been modified to enhance error handling and control flow by adding the strict=False argument to zip function calls across various functions.

Changes

File Change Summary
.github/workflows/ci.yml Updated dependency installation command to include optional extras crystal_space and dev.
pyproject.toml Updated project version to 2.8, minimum Python version to >=3.10, removed upper limit for pymatgen, and updated target version for ruff to py310.
smact/builder.py Added strict=False to zip calls in cubic_perovskite and wurtzite functions.
smact/data_loader.py Updated lookup_element_data function to use strict=False in zip for dictionary creation.
smact/dopant_prediction/doper.py Modified _merge_dicts method to include strict=False in zip function.
smact/screening.py Added strict=False to zip calls in multiple functions for enhanced error handling.
smact/structure_prediction/mutation.py Updated type annotations and added strict=False to zip calls in CationMutator methods.
smact/structure_prediction/structure.py Modified __parse_py_sites and from_poscar methods to use strict=False in zip.
smact/tests/test_doper.py Enhanced test_dopant_prediction method with strict=False in zip calls.
smact/tests/test_structure.py Updated multiple test methods to include strict=False in zip calls for better error handling.
smact/utils/composition.py Added strict=False to zip calls in comp_maker function for handling mismatched lengths.
smact/utils/crystal_space/generate_composition_with_smact.py Enhanced convert_formula and generate_composition_with_smact functions with strict=False in zip calls.

Possibly related PRs

Suggested labels

enhancement, bug, dependencies, python, feature

Poem

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Dependencies bloom bright today.
With crystal space and dev in tow,
Our project’s ready, watch it grow!
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For every change brings joy, you see! 🐇✨

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📥 Commits Reviewing files that changed from the base of the PR and between 77338dad3c1fac541b02c1676e3329180e542c9b and edc6a506d409fc1bb4618c45acb3b8b49d5135ff.

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codecov[bot] commented 1 week ago

Codecov Report

Attention: Patch coverage is 88.00000% with 3 lines in your changes missing coverage. Please review.

Project coverage is 73.74%. Comparing base (bef9c5f) to head (edc6a50). Report is 9 commits behind head on master.

Files with missing lines Patch % Lines
smact/builder.py 50.00% 1 Missing :warning:
smact/structure_prediction/mutation.py 50.00% 1 Missing :warning:
...s/crystal_space/generate_composition_with_smact.py 50.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #331 +/- ## ========================================== + Coverage 73.56% 73.74% +0.17% ========================================== Files 31 31 Lines 2531 2544 +13 ========================================== + Hits 1862 1876 +14 + Misses 669 668 -1 ```

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