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Handle invalid selective dynamics info in POSCAR #3539

Merged
merged 50 commits into from
Feb 13, 2024
Merged

Handle invalid selective dynamics info in POSCAR #3539

merged 50 commits into from
Feb 13, 2024

Commits on Jan 10, 2024

  1. Issue warning for invalid selective dynamics info in POSCAR 

    Clean up INCAR tags checking

Minor format improvements
    @janosh @DanielYang59
    janosh authored and DanielYang59 committed Jan 10, 2024
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  2. Issue warning for invalid selective dynamics info in POSCAR 

    Clean up INCAR tags checking

Minor format improvements
    @janosh @DanielYang59
    janosh authored and DanielYang59 committed Jan 10, 2024
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  3. Merge branch 'fix-selective-dynamics' of https://github.com/DanielYan… 

    …g59/pymatgen into fix-selective-dynamics
    @DanielYang59
    DanielYang59 committed Jan 10, 2024
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Commits on Jan 11, 2024

  1. reserve removal of BadIncarWarning

    @DanielYang59
    DanielYang59 committed Jan 11, 2024
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Commits on Jan 12, 2024

  1. add unit test

    @DanielYang59
    DanielYang59 committed Jan 12, 2024
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Commits on Jan 17, 2024

  1. add bad POSCAR warnings

    @DanielYang59
    DanielYang59 committed Jan 17, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Jan 17, 2024
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  3. revise checking

    @DanielYang59
    DanielYang59 committed Jan 17, 2024
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  4. Merge branch 'fix-selective-dynamics' of https://github.com/DanielYan… 

    …g59/pymatgen into fix-selective-dynamics
    @DanielYang59
    DanielYang59 committed Jan 17, 2024
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  5. revise checking 

    Signed-off-by: Haoyu (Daniel) <yanghaoyu97@outlook.com>
    @DanielYang59
    DanielYang59 committed Jan 17, 2024
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  6. revise checking 

    Signed-off-by: Haoyu (Daniel) <yanghaoyu97@outlook.com>
    @DanielYang59
    DanielYang59 committed Jan 17, 2024
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Commits on Jan 27, 2024

  1. improve description

    @DanielYang59
    DanielYang59 committed Jan 27, 2024
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Commits on Jan 30, 2024

  1. improve warning message

    @DanielYang59
    DanielYang59 committed Jan 30, 2024
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Commits on Feb 2, 2024

  1. update INCAR tag/value reference

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  2. improve INCAR tag checking

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  3. improve tag checking

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  4. cut long lines

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  5. allow union type

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  6. anchor floating list comprehension

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  7. tweak formats

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  8. switch to pathlib for path handling

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  9. fix dir exist error

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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  10. remove unused import

    @DanielYang59
    DanielYang59 committed Feb 2, 2024
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Commits on Feb 3, 2024

  1. Revert "improving INCAR tag checking"

    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  2. Revert "fix dir exist error" 

    This reverts commit e596051.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  3. Revert "switch to pathlib for path handling" 

    This reverts commit fab8e71.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  4. Revert "tweak formats" 

    This reverts commit deecf3f.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  5. Revert "anchor floating list comprehension" 

    This reverts commit 55a5784.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  6. Revert "allow union type" 

    This reverts commit 96fe98c.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  7. Revert "cut long lines" 

    This reverts commit 8d00e8f.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  8. Revert "improve tag checking" 

    This reverts commit bfd2147.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  9. Revert "improve INCAR tag checking" 

    This reverts commit 01289cd.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  10. Revert "update INCAR tag/value reference" 

    This reverts commit 89b501b.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  11. Revert "improve warning message" 

    This reverts commit 2735ecf.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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  12. Reapply "improve warning message" 

    This reverts commit 4975c7c.
    @DanielYang59
    DanielYang59 committed Feb 3, 2024
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Commits on Feb 8, 2024

  1. Merge branch 'master' into fix-selective-dynamics 

    Signed-off-by: Haoyu (Daniel) <yanghaoyu97@outlook.com>
    @DanielYang59
    DanielYang59 committed Feb 8, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Feb 8, 2024
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  3. revert removal of str()

    @DanielYang59
    DanielYang59 committed Feb 8, 2024
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  4. wrap long line

    @DanielYang59
    DanielYang59 committed Feb 8, 2024
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  5. fix warning message

    @DanielYang59
    DanielYang59 committed Feb 8, 2024
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Commits on Feb 9, 2024

  1. Merge branch 'materialsproject:master' into fix-selective-dynamics

    @DanielYang59
    DanielYang59 committed Feb 9, 2024
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Commits on Feb 10, 2024

  1. break a super long line

    @DanielYang59
    DanielYang59 committed Feb 10, 2024
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  2. fix type annotations errors related to this PR

    @DanielYang59
    DanielYang59 committed Feb 10, 2024
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  3. fix " Incompatible types in assignment (expression has type "list[str… 

    …] | Any", variable has type "tuple[Any, ...]") [assignment]'"
    @DanielYang59
    DanielYang59 committed Feb 10, 2024
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  4. initialize vars with empty instead of None to fix type annotation error

    @DanielYang59
    DanielYang59 committed Feb 10, 2024
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  5. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Feb 10, 2024
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Commits on Feb 13, 2024

  1. Merge branch 'master' into fix-selective-dynamics

    @DanielYang59
    DanielYang59 committed Feb 13, 2024
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  2. revert var name from d to dct

    @DanielYang59
    DanielYang59 committed Feb 13, 2024
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  3. fix unit tests

    @DanielYang59
    DanielYang59 committed Feb 13, 2024
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  4. simplify Lobsterin.get_basis()

    @janosh
    janosh committed Feb 13, 2024
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