Chingolin example with TPI-Deep-TDA + minor fix in create_dataset_from_file

luigibonati / mlcolvar

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

MIT License

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Closed EnricoTrizio closed 1 year ago

EnricoTrizio commented 1 year ago

Added a section about Transition Path Informed (TPI) Deep-TDA to the Deep-TDA tutorial notebook using chignolin as an example.
Fixed #66 by automatically excluding the walker column from the imported variables in create_dataset_from_files

codecov[bot] commented 1 year ago

Merging #77 (46e2a61) into main (2a5f5de) will not change coverage. The diff coverage is 100.00%.