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Develop #61

Merged
merged 27 commits into from
Apr 11, 2024
Merged

Develop #61

merged 27 commits into from
Apr 11, 2024

Commits on Mar 26, 2024

  1. Update Ke paper reference

    @kavanase
    kavanase committed Mar 26, 2024
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Commits on Mar 31, 2024

  1. Merge branch 'main' into paper

    @kavanase
    kavanase committed Mar 31, 2024
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  2. Docs: Fix typo preventing image render

    @kavanase
    kavanase committed Mar 31, 2024
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Commits on Apr 1, 2024

  1. Update caption on docs

    @kavanase
    kavanase committed Apr 1, 2024
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Commits on Apr 3, 2024

  1. Add refactored version of pymatgen-analysis-defects's ``get_charg… 

    …e_states``

        to not break when ``oxi_state`` is not set.
    @kavanase
    kavanase committed Apr 3, 2024
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  2. Cleanup and some todos

    @kavanase
    kavanase committed Apr 3, 2024
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  3. Ensure dos parsed with from vasprun with _parse_fermi_dos() and add… 

    … test – flagged by @adair-nicolson 🙌
    @kavanase
    kavanase committed Apr 3, 2024
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  4. Update INCAR comment

    @kavanase
    kavanase committed Apr 3, 2024
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Commits on Apr 4, 2024

  1. Update vise warning suppression

    @kavanase
    kavanase committed Apr 4, 2024
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Commits on Apr 5, 2024

  1. Use defect neighbour info from doped to avoid slow `MakeDefectStruc… 

    …tureInfo` from `pydefect`
    @kavanase
    kavanase committed Apr 5, 2024
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  2. Remove unneeded warning reset functions

    @kavanase
    kavanase committed Apr 5, 2024
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  3. Add _parse_vr_and_poss_procar to make vasprun and procar parsing mo… 

    …re modular and efficient
    @kavanase
    kavanase committed Apr 5, 2024
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  4. Minor test updates

    @kavanase
    kavanase committed Apr 5, 2024
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Commits on Apr 6, 2024

  1. Fix runaway test teardown method

    @kavanase
    kavanase committed Apr 6, 2024
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Commits on Apr 9, 2024

  1. JOSS review R2 Q1-3; openjournals/joss-reviews#6433

    @kavanase
    kavanase committed Apr 9, 2024
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Commits on Apr 10, 2024

  1. JOSS review R2 Q4-11; openjournals/joss-reviews#6433

    @kavanase
    kavanase committed Apr 10, 2024
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  2. JOSS review R2 Q12; openjournals/joss-reviews#6433

    @kavanase
    kavanase committed Apr 10, 2024
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  3. Minor tests updates

    @kavanase
    kavanase committed Apr 10, 2024
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  4. Fix missing DOI for arxiv paper

    @kavanase
    kavanase committed Apr 10, 2024
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  5. Reference formatting

    @kavanase
    kavanase committed Apr 10, 2024
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  6. Dynamically adjust output_path if user incorrectly specifies single… 

    … defect folder for `DefectsParser`, and add test (Xinwei query)
    @kavanase
    kavanase committed Apr 10, 2024
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  7. Chempot tips update

    @kavanase
    kavanase committed Apr 10, 2024
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  8. Make csv test more verbose to debug GH Actions failure (fine on Mac… 

    … and Linux (Archer2) ??)
    @kavanase
    kavanase committed Apr 10, 2024
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  9. Paper editorial updates

    @kavanase
    kavanase committed Apr 10, 2024
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  10. Make inequivalent defect renaming more robust for edge cases

    @kavanase
    kavanase committed Apr 10, 2024
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Commits on Apr 11, 2024

  1. Round floats to 4 decimal places in dataframe comparison tests to avo… 

    …id failures due to _very very slightly_ different rounding on GH Actions
    @kavanase
    kavanase committed Apr 11, 2024
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  2. Bump change-log and version number for release

    @kavanase
    kavanase committed Apr 11, 2024
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