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Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. #1513

Merged
merged 7 commits into from
Apr 12, 2024
Merged

Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. #1513

merged 7 commits into from
Apr 12, 2024

Commits on Apr 10, 2024

  1. Modify the post_fp_cp2k function to generate multisystem data. Allows… 

    … to run different system at one single iteration model_devi step.
    @dulinhan
    dulinhan committed Apr 10, 2024
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  2. Update run.py

    @dulinhan
    dulinhan committed Apr 10, 2024
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  3. Modify post_fp_cp2k function & test pass

    @dulinhan
    dulinhan committed Apr 10, 2024
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  4. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 10, 2024
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  5. add dependency on cp2kdata

    @Yi-FanLi
    Yi-FanLi authored Apr 10, 2024
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  6. Merge pull request #1 from Yi-FanLi/cp2kdata 

    add dependency on cp2kdata
    @dulinhan
    dulinhan authored Apr 10, 2024
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  7. fix unittest

    @dulinhan
    dulinhan committed Apr 10, 2024
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