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VEC function integration into smact.properties with a test file to serve as an example for its use. #305

Merged
merged 10 commits into from
Aug 22, 2024
Merged

VEC function integration into smact.properties with a test file to serve as an example for its use. #305

merged 10 commits into from
Aug 22, 2024

Commits on Aug 22, 2024

  1. VEC integration into smact.properties

    @ryannduma
    ryannduma committed Aug 22, 2024
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  2. small tweak to csv file naming

    @ryannduma
    ryannduma committed Aug 22, 2024
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  3. changes to valence_electron_count & test_core.py

    @ryannduma
    ryannduma committed Aug 22, 2024
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  4. ran pre-commit

    @ryannduma
    ryannduma committed Aug 22, 2024
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  5. moved VECexample.py to examples/vec_example.py

    @ryannduma
    ryannduma committed Aug 22, 2024
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  6. ran pre-commit to fix qa failures

    @ryannduma
    ryannduma committed Aug 22, 2024
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  7. fixing test.core issues

    @ryannduma
    ryannduma committed Aug 22, 2024
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  8. updates on tests, pre-commit-config.yaml, and 

    properties.py
    @ryannduma
    ryannduma committed Aug 22, 2024
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  9. testing value error for invalid elements in VEC

    @ryannduma
    ryannduma committed Aug 22, 2024
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  10. ValueError Modifications in VEC for 

    invalid elements ie Lr0
    @ryannduma
    ryannduma committed Aug 22, 2024
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