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[WIP] Atomate2 deprecation #31

Merged
merged 16 commits into from
Sep 14, 2023
Merged

[WIP] Atomate2 deprecation #31

merged 16 commits into from
Sep 14, 2023

Commits on Mar 24, 2023

  1. Updated atomate2 before 0.0.11 release deprecates all vasp schemas.

    @qchempku2017
    qchempku2017 committed Mar 24, 2023
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Commits on Jul 26, 2023

  1. DEV: Merge branch main.

    @qchempku2017
    qchempku2017 committed Jul 26, 2023
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  2. DEV: Update to emmet TaskDoc. This class has been largely changed. Ne… 

    …ed to update data/zns_taskdoc.json.
    @qchempku2017
    qchempku2017 committed Jul 26, 2023
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Commits on Aug 23, 2023

  1. Merge branch 'main' into atomate2_deprecation

    @qchempku2017
    qchempku2017 committed Aug 23, 2023
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Commits on Aug 30, 2023

  1. Merge branch 'main' into atomate2_deprecation

    @qchempku2017
    qchempku2017 committed Aug 30, 2023
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Commits on Sep 12, 2023

  1. Merge branch 'main' into atomate2_deprecation

    @qchempku2017
    qchempku2017 committed Sep 12, 2023
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Commits on Sep 13, 2023

  1. DEV: Update atomate2 task document to atomate2==0.0.11. Update tests … 

    …accordingly.
    @qchempku2017
    qchempku2017 committed Sep 13, 2023
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  2. TST: set env.scip-version correctly in test workflow.

    @qchempku2017
    qchempku2017 committed Sep 13, 2023
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  3. TST: revert test workflow to run on only ubuntu-20.04.

    @qchempku2017
    qchempku2017 committed Sep 13, 2023
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  4. TST: revert scipy to 1.10.1 as scipy 1.11 is not supported by python3.8.

    @qchempku2017
    qchempku2017 committed Sep 13, 2023
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Commits on Sep 14, 2023

  1. TST: updated test data files to use the absolute paths.

    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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  2. DEV: clean up github workflows.

    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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  3. DEV: Update WFacer to use pyproject.toml instead of setup.py.

    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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  4. DEV: rename CHANGES.MD to CHANGES.md.

    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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  5. DEV: linting.

    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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  6. TST: remove enumerated structure number requirement to ensure passing… 

    … test_unfreeze in test_mc_generators.py.
    @qchempku2017
    qchempku2017 committed Sep 14, 2023
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