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Implement output trajectory merge in Cp2kBaseWorkChain #209

Merged
merged 16 commits into from
Mar 13, 2024
Merged

Implement output trajectory merge in Cp2kBaseWorkChain #209

merged 16 commits into from
Mar 13, 2024

Commits on Mar 6, 2024

  1. Implement output trajectory merge in Cp2kBaseWorkChain

    @yakutovicha
    yakutovicha committed Mar 6, 2024
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  2. First working implementation.

    @yakutovicha
    yakutovicha committed Mar 6, 2024
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Commits on Mar 7, 2024

  1. Add a unit test for the merge_trajectory_data function.

    @yakutovicha
    yakutovicha committed Mar 7, 2024
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  2. Split merge_trajectory_data to merge_trajectory_data_unique and merge… 

    …_trajectory_data_non_unique
    @yakutovicha
    yakutovicha committed Mar 7, 2024
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  3. Test against AiiDA 2.3.1 which adds support for the variadic arguments.

    @yakutovicha
    yakutovicha committed Mar 7, 2024
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Commits on Mar 8, 2024

  1. small modification in the reftraj example to facilitate check of traj… 

    …ectories
    @cpignedoli
    cpignedoli committed Mar 8, 2024
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Commits on Mar 13, 2024

  1. Merge branch 'main' into base-restart-workchain/merge-output-trajecto… 

    …ries
    @yakutovicha
    yakutovicha authored Mar 13, 2024
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  2. Add new md workchain.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  3. [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 Mar 13, 2024
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  4. Fix README file.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  5. Make the example_base_md_restart.py work.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  6. Restart handler: keep steps with the same id for the geo opt calculat… 

    …ions.
    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  7. trajectory parser: also parse the energy array.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  8. [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 Mar 13, 2024
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  9. Increase runtime for theexample_base_md_restart.py example.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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  10. Decrease the runtime for theexample_base_md_restart.py example.

    @yakutovicha
    yakutovicha committed Mar 13, 2024
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