Bug fix transform and committor

luigibonati / mlcolvar

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

MIT License

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Closed EnricoTrizio closed 3 months ago

EnricoTrizio commented 3 months ago

Fix few bugs in transform and committor modules.

Committor now runs the forward also in the training step to apply the preprocessing if present.

codecov[bot] commented 3 months ago

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 92.58%. Comparing base (f8cf092) to head (04c5aa9).

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