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Add JDFTx jobs.py to run JDFTx using atomate2/jobflow #349

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Add JDFTx jobs.py to run JDFTx using atomate2/jobflow #349

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Commits on Sep 11, 2024

  1. Added JDFTx jobs.py script needed to run JDFTx using Custodian Job.

    @soge8904
    soge8904 committed Sep 11, 2024
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  2. Added __init__.py

    @soge8904
    soge8904 committed Sep 11, 2024
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  3. pre-commit auto-fixes

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    pre-commit-ci[bot] committed Sep 11, 2024
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Commits on Sep 26, 2024

  1. will need to make this more flexible

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    soge8904 committed Sep 26, 2024
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Commits on Sep 29, 2024

  1. Changed input file name to init.in.

    @soge8904
    soge8904 committed Sep 29, 2024
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Commits on Oct 11, 2024

  1. Finished tests for jobs.py + changed the terminate method

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    soge8904 committed Oct 11, 2024
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Commits on Oct 12, 2024

  1. changed cmd.split to schlex.split + made pre-commit changes + created… 

    … conftest.py to store fixtures
    @soge8904
    soge8904 committed Oct 12, 2024
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  2. Merge branch 'master' into jdftx

    @soge8904
    soge8904 authored Oct 12, 2024
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  3. Merge pull request #1 from soge8904/jdftx 

    Jdftx
    @soge8904
    soge8904 authored Oct 12, 2024
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  4. pre-commit auto-fixes

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    pre-commit-ci[bot] committed Oct 12, 2024
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Commits on Oct 16, 2024

  1. Merge branch 'materialsproject:master' into master

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    soge8904 authored Oct 16, 2024
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  2. pre-commit auto-fixes

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    pre-commit-ci[bot] committed Oct 16, 2024
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  3. undo accidental chage to vasp file + added string as argument into sc… 

    …hlex.split()
    @soge8904
    soge8904 committed Oct 16, 2024
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  4. Merge branch 'jdftx' of https://github.com/soge8904/custodian into jdftx

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    soge8904 committed Oct 16, 2024
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  5. Merge pull request #2 from soge8904/jdftx 

    Merge into main
    @soge8904
    soge8904 authored Oct 16, 2024
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