Improvement committor module

luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

MIT License

88 stars 24 forks source link

Improvement committor module #145

Closed EnricoTrizio closed 4 months ago

EnricoTrizio commented 4 months ago

Description

This PR fixes a few bugs here and there (fixes #137 fixes #138 fixes #139) It also introduces an helper class KolmogorovBias to compute such a bias from a committor model and also modifies the plot_isolines_2D function to optionally allow the use of gradients. I also removed plot creation in lasso tests to avoid possible crashes.

Status

[x] Ready to go

codecov[bot] commented 4 months ago

Codecov Report

Attention: Patch coverage is 97.72727% with 1 line in your changes missing coverage. Please review.

Project coverage is 92.35%. Comparing base (78387c7) to head (cbf4ba0).

Additional details and impacted files