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base repository: ICAMS/python-ace
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base: feature/early_stop
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head repository: ICAMS/python-ace
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compare: master
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  • 19 commits
  • 10 files changed
  • 4 contributors

Commits on Feb 2, 2024

  1. Merge pull request #63 from ICAMS/feature/early_stop 

    Implementation of early stopping feature.
    @yury-lysogorskiy
    yury-lysogorskiy authored Feb 2, 2024
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Commits on Feb 5, 2024

  1. upd doc (add FAQ on early stopping)

    Yury Lysogorskiy committed Feb 5, 2024
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Commits on Feb 16, 2024

  1. BUGFIX: generalfit.py: detect_early_stopping: check that d_rel_loss_d… 

    …_step is not empty
    Yury Lysogorskiy committed Feb 16, 2024
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  2. BUGFIX: generalfit.py: detect_early_stopping: check that is not None … 

    …and len(d_rel_loss_d_step)>0
    Yury Lysogorskiy committed Feb 16, 2024
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  3. BUGFIX: generalfit.py: compute_d_rel_loss_d_step: increase min_loss_d… 

    …epth up to 2 if possible
    Yury Lysogorskiy committed Feb 16, 2024
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Commits on Jul 22, 2024

  1. Update preparedata.py 

    fix warning messages
    @yury-lysogorskiy
    yury-lysogorskiy authored Jul 22, 2024
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Commits on Sep 3, 2024

  1. Update LICENSE.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Sep 3, 2024
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  2. Update LICENSE.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Sep 3, 2024
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Commits on Sep 6, 2024

  1. Update install.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Sep 6, 2024
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  2. Update setup.py 

    fix a few package versions
    @AntBoc
    AntBoc authored Sep 6, 2024
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Commits on Oct 10, 2024

  1. Update install.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Oct 10, 2024
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  2. Update install.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Oct 10, 2024
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Commits on Oct 31, 2024

  1. pace_collect: extract also stresses and generally calc.results

    Yury Lysogorskiy committed Oct 31, 2024
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  2. Merge pull request #79 from ICAMS/feature/pace_collect_results 

    pace_collect: extract also stresses and generally calc.results
    @yury-lysogorskiy
    yury-lysogorskiy authored Oct 31, 2024
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Commits on Nov 5, 2024

  1. Resetting indices for joint_df 

    There is a bug when using loading a separate testing dataframe when adding the Energy based weights, it duplicates the structure due to having the same indices repeated. 

For example, 

My training dataframe had 4500 configurations while the testing dataframe had 4111 configurations, combined they are 8611 configurations. The saved datasets with weights would have duplicate entries and it would be nearly double the size of the dataframe.

The suggested fix is to simply reset the indices for the joint dataframe before applying the weights.
    @HaithamGaafer
    HaithamGaafer authored Nov 5, 2024
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Commits on Nov 6, 2024

  1. Create pull_request_template.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Nov 6, 2024
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  2. Update pull_request_template.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Nov 6, 2024
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  3. Update pull_request_template.md

    @yury-lysogorskiy
    yury-lysogorskiy authored Nov 6, 2024
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Commits on Nov 20, 2024

  1. Merge pull request #80 from HaithamGaafer/reseting-index-joint_df 

    Resetting indices for joint_df
    @yury-lysogorskiy
    yury-lysogorskiy authored Nov 20, 2024
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