luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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Prune the tree: move general functions to base class NNCV #18

Closed luigibonati closed 1 year ago

luigibonati commented 1 year ago

Description

Moved fit function to NeuralNetworkCV class. In addition, added default functions for prepare_dataset, evaluate_dataset and train_epoch

List of changes

luigibonati commented 1 year ago
lgtm-com[bot] commented 1 year ago

This pull request fixes 1 alert when merging 82202c5fbc5081231a35a2319300e61cc7e9a96c into adf73aff972d89af47632d0adf2f3739ae96e36b - view on LGTM.com

fixed alerts:

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