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Add rustworkx backend #111

Merged
merged 27 commits into from
Mar 11, 2024
Merged

Add rustworkx backend #111

merged 27 commits into from
Mar 11, 2024

Commits on Feb 29, 2024

  1. Update graph.py to support set_backend function 

    I also made a fuction to see the available backends and get the current backend
    @Jnelen
    Jnelen committed Feb 29, 2024
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Commits on Mar 2, 2024

  1. Apply private _available_backends suggestions from code review 

    This commit contains the suggested changes regarding making the available_backends variable private, and refactoring the get_available_backends method to available_backends

Co-authored-by: Rocco Meli <[email protected]>
    @Jnelen @RMeli
    Jnelen and RMeli authored Mar 2, 2024
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  2. Print warning when backend is already set + make sure we use _availab… 

    …le_backends everywhere where possible
    @Jnelen
    Jnelen committed Mar 2, 2024
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  3. remove reliance on environment variables

    @Jnelen
    Jnelen committed Mar 2, 2024
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Commits on Mar 3, 2024

  1. make _validate_backend function 

    print warning when a certain backend isn't installed
    @Jnelen
    Jnelen committed Mar 3, 2024
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  2. Use precommit hooks 

    add __all__ back
refactor _alias_backendDict to _alias_to_backend
    @Jnelen
    Jnelen committed Mar 3, 2024
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  3. Update ValueError message 

    Co-authored-by: Rocco Meli <[email protected]>
    @Jnelen @RMeli
    Jnelen and RMeli authored Mar 3, 2024
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  4. Don't return the backend when setting it 

    Co-authored-by: Rocco Meli <[email protected]>
    @Jnelen @RMeli
    Jnelen and RMeli authored Mar 3, 2024
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  5. Add dummy function to make mypy happy 

    remove __all__ assignment
    @Jnelen
    Jnelen committed Mar 3, 2024
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Commits on Mar 4, 2024

  1. fist play with rustworkx backend

    @RMeli
    RMeli committed Mar 4, 2024
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Commits on Mar 7, 2024

  1. Merge branch 'develop' into rx

    @RMeli
    RMeli authored Mar 7, 2024
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  2. add documentation for backend selection

    @RMeli
    RMeli committed Mar 7, 2024
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  3. add cli backend selection

    @RMeli
    RMeli committed Mar 7, 2024
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  4. cleanup

    @RMeli
    RMeli committed Mar 7, 2024
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  5. changelog

    @RMeli
    RMeli committed Mar 7, 2024
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  6. apply @Jnelen suggestion and add warning filter

    @RMeli
    RMeli committed Mar 7, 2024
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  7. make molecule test also more robust

    @RMeli
    RMeli committed Mar 7, 2024
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  8. rustworkx with atomic properties

    @RMeli
    RMeli committed Mar 7, 2024
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  9. add rx to ci

    @RMeli
    RMeli committed Mar 7, 2024
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  10. add rustworkx to all backends tests

    @RMeli
    RMeli committed Mar 7, 2024
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  11. add back graphtool

    @RMeli
    RMeli committed Mar 7, 2024
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Commits on Mar 8, 2024

  1. Merge branch 'develop' into rx

    @RMeli
    RMeli authored Mar 8, 2024
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  2. add rx to test all backends and add verbose mode

    @RMeli
    RMeli committed Mar 8, 2024
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  3. Update test_molecule.py

    @RMeli
    RMeli authored Mar 8, 2024
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Commits on Mar 11, 2024

  1. update readme

    @RMeli
    RMeli committed Mar 11, 2024
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  2. updated changelog

    @RMeli
    RMeli committed Mar 11, 2024
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  3. Merge branch 'rx' of https://github.com/RMeli/spyrmsd into rx

    @RMeli
    RMeli committed Mar 11, 2024
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