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Adjust the <code>mlcolvar/cvs/cv.py</code> file in the <code>graph_integration</code> branch to fix GNN CV model saving error

Status: Open.

#171 In luigibonati/mlcolvar;

· Kai-Zhu-2001 opened on Mar 19, 2025

Mismatch between <code>names_idx</code> and <code>positions</code> in truncated graphs

Status: Open.

#170 In luigibonati/mlcolvar;

· Kai-Zhu-2001 opened on Mar 18, 2025

Getting the CV's functional form

Status: Open.

#169 In luigibonati/mlcolvar;

· BSB47 opened on Mar 5, 2025

Update to latest micromamba

Status: Open.

#155 In luigibonati/mlcolvar;

· EnricoTrizio opened on Sep 27, 2024

Numpy 2 support

Status: Open.

#153 In luigibonati/mlcolvar;

· EnricoTrizio opened on Sep 23, 2024

Add utils for computing and plotting deltaGs

enhancementNew feature or requestNew feature or request

Status: Open.

#150 In luigibonati/mlcolvar;

· EnricoTrizio opened on Jul 11, 2024

CI tests running on MacOS-13 and not MacOS-latest

enhancementNew feature or requestNew feature or request

Status: Open.

#130 In luigibonati/mlcolvar;

· EnricoTrizio opened on May 6, 2024

Distinguish training_step from evaluate_loss for better inheritance?

enhancementNew feature or requestNew feature or request

Status: Open.

#73 In luigibonati/mlcolvar;

· luigibonati opened on May 25, 2023

Issues in reduced rank algorithm for TICA

bugSomething isn't workingSomething isn't working

Status: Open.

#54 In luigibonati/mlcolvar;

· luigibonati opened on Apr 26, 2023

[tica] parallelize search for time lagged configurations

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In luigibonati/mlcolvar;

· luigibonati opened on Feb 14, 2022