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Add committor code #132

Merged
merged 58 commits into from
May 9, 2024
Merged

Add committor code #132

merged 58 commits into from
May 9, 2024

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EnricoTrizio
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@EnricoTrizio EnricoTrizio commented May 8, 2024

Description

Add committor code to the library with some utils and a short tutorial notebook, likely to be refined in the near future

Status

  • Ready to go

mlcolvar/core/loss/committor_loss.py Fixed Show fixed Hide fixed
mlcolvar/core/loss/committor_loss.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/smart_derivatives.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/committor.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/smart_derivatives.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/smart_derivatives.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/__init__.py Fixed Show fixed Hide fixed
mlcolvar/cvs/committor/utils.py Fixed Show fixed Hide fixed
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codecov bot commented May 9, 2024

Codecov Report

Attention: Patch coverage is 95.23810% with 6 lines in your changes are missing coverage. Please review.

Project coverage is 92.59%. Comparing base (14d2711) to head (39b5f8e).

Additional details and impacted files

@EnricoTrizio EnricoTrizio added the enhancement New feature or request label May 9, 2024
@EnricoTrizio EnricoTrizio merged commit f8cf092 into main May 9, 2024
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@EnricoTrizio EnricoTrizio deleted the committor branch May 9, 2024 13:24
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