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Add SOC & multiple PROCAR parsing functionalities #3890

Merged
merged 16 commits into from
Aug 30, 2024
Merged

Add SOC & multiple PROCAR parsing functionalities #3890

merged 16 commits into from
Aug 30, 2024

Commits on Jun 22, 2024

  1. Initial update, SOC PROCAR parsing now working

    @kavanase
    kavanase committed Jun 22, 2024
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  2. Allow parsing multiple files, handle combining etc

    @kavanase
    kavanase committed Jun 22, 2024
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  3. Tidy up, all current pmg tests passing

    @kavanase
    kavanase committed Jun 22, 2024
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  4. Add SOC PROCAR test

    @kavanase
    kavanase committed Jun 22, 2024
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  5. Add test for multiple PROCARs (SOC and with LORBIT = 14 phase factors)

    @kavanase
    kavanase committed Jun 22, 2024
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  6. Formatting

    @kavanase
    kavanase committed Jun 22, 2024
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  7. Remove completed TODO

    @kavanase
    kavanase committed Jun 22, 2024
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  8. Formatting

    @kavanase
    kavanase committed Jun 22, 2024
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Commits on Jun 23, 2024

  1. Formatting

    @kavanase
    kavanase committed Jun 23, 2024
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Commits on Jun 25, 2024

  1. Use itertools.chain for dict_array

    @kavanase
    kavanase committed Jun 25, 2024
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Commits on Jul 17, 2024

  1. Merge pymatgen master

    @kavanase
    kavanase committed Jul 17, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Jul 17, 2024
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Commits on Jul 18, 2024

  1. Merge branch 'master' into soc_procar_parsing

    @kavanase
    kavanase authored Jul 18, 2024
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Commits on Aug 10, 2024

  1. Merge branch 'master' into soc_procar_parsing 

    Signed-off-by: Seán Kavanagh <[email protected]>
    @kavanase
    kavanase authored Aug 10, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Aug 10, 2024
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Commits on Aug 30, 2024

  1. add missing types to Procar._read

    @janosh
    janosh committed Aug 30, 2024
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