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Merge develop into master branch #306

Merged
merged 50 commits into from
Aug 30, 2024
Merged

Merge develop into master branch #306

merged 50 commits into from
Aug 30, 2024

Commits on Jul 12, 2024

  1. Add magpie data to data_loader

    Anthony Onwuli committed Jul 12, 2024
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  2. Add magpie properties

    Anthony Onwuli committed Jul 12, 2024
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  3. Add magpie data

    Anthony Onwuli committed Jul 12, 2024
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  4. Update smact/data_loader.py 

    Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
    @AntObi @coderabbitai
    AntObi and coderabbitai[bot] authored Jul 12, 2024
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  5. Merge pull request #289 from AntObi/data_updates 

    Magpie data updates
    @AntObi
    AntObi authored Jul 12, 2024
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Commits on Jul 16, 2024

  1. Add the modified NValence file

    Anthony Onwuli committed Jul 16, 2024
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  2. Load in the modified NValence data

    Anthony Onwuli committed Jul 16, 2024
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  3. Fix __init__.py

    Anthony Onwuli committed Jul 16, 2024
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  4. Merge pull request #290 from AntObi/nvalence_modification 

    Nvalence_modification
    @AntObi
    AntObi authored Jul 16, 2024
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Commits on Aug 15, 2024

  1. Merge pull request #298 from WMD-group/master 

    Dependabot updates
    @AntObi
    AntObi authored Aug 15, 2024
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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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  11. Merge pull request #305 from ryannduma/VEC 

    VEC function integration into smact.properties with a test file to serve as an example for its use.
    @AntObi
    AntObi authored Aug 22, 2024
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Commits on Aug 28, 2024

  1. Add composition utility module

    @AntObi
    AntObi committed Aug 28, 2024
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  2. Add test for parsing formulas

    @AntObi
    AntObi committed Aug 28, 2024
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  3. Remove parser function defined within a function

    @AntObi
    AntObi committed Aug 28, 2024
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  4. Add contributing guide

    @AntObi
    AntObi committed Aug 28, 2024
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Commits on Aug 29, 2024

  1. Add form_maker and comp_maker to utils

    @AntObi
    AntObi committed Aug 29, 2024
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  2. Add tests for comp_maker and form_maker

    @AntObi
    AntObi committed Aug 29, 2024
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  3. Fix link

    @AntObi
    AntObi committed Aug 29, 2024
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  4. Add __future__ import

    @AntObi
    AntObi committed Aug 29, 2024
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  5. Correct the type hint

    @AntObi
    AntObi committed Aug 29, 2024
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  6. Add __init__.py in utils

    @AntObi
    AntObi committed Aug 29, 2024
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  7. Run pre-commit

    @AntObi
    AntObi committed Aug 29, 2024
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  8. Add utils to packages in setup.py

    @AntObi
    AntObi committed Aug 29, 2024
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  9. Add docs for utils

    @AntObi
    AntObi committed Aug 29, 2024
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  10. Fix name

    @AntObi
    AntObi committed Aug 29, 2024
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  11. Add utils to docs

    @AntObi
    AntObi committed Aug 29, 2024
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  12. Merge pull request #307 from AntObi/utils 

    Utility module updates
    @AntObi
    AntObi authored Aug 29, 2024
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Commits on Aug 30, 2024

  1. Modify if else block for valence data for conciseness

    @AntObi
    AntObi committed Aug 30, 2024
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  2. Improve docstring in parse_formula

    @AntObi
    AntObi committed Aug 30, 2024
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  3. Improve docstring and use a dictionary comprehension for simplification

    @AntObi
    AntObi committed Aug 30, 2024
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  4. Improve docstring

    @AntObi
    AntObi committed Aug 30, 2024
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  5. Improve docstring

    @AntObi
    AntObi committed Aug 30, 2024
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  6. Remove unused imports

    @AntObi
    AntObi committed Aug 30, 2024
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  7. Update metadata

    @AntObi
    AntObi committed Aug 30, 2024
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  8. Update conf.py

    @AntObi
    AntObi committed Aug 30, 2024
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  9. Add warnings about changing SMACT defaults

    @AntObi
    AntObi committed Aug 30, 2024
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  10. Merge pull request #308 from AntObi/develop 

    Develop branch updates in preparation for new release
    @AntObi
    AntObi authored Aug 30, 2024
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  11. Update contact info in the README

    @AntObi
    AntObi committed Aug 30, 2024
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  12. Update requirement.txt

    @AntObi
    AntObi committed Aug 30, 2024
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  13. Update README.md 

    Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
    @AntObi @coderabbitai
    AntObi and coderabbitai[bot] authored Aug 30, 2024
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