Adapt training for forces

choderalab / modelforge

Infrastructure to implement and train NNPs

https://modelforge.readthedocs.io/en/latest/

MIT License

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Adapt training for forces #126

Closed wiederm closed 4 months ago

wiederm commented 4 months ago

Description

Tests still need to cover the Loss functions used in the training routine, this PR addresses this.

This PR also adds forces to the getter method of the TorchDataset and the collateconformers method, as raised here: #127 . It also improves performance by casting dtype on the full tensor and not on individual tensor slices.

Todos

[x] Add test for loss energy/force

Status

[x] Ready to go

codecov-commenter commented 4 months ago

Codecov Report

Attention: Patch coverage is 92.85714% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 86.25%. Comparing base (90382d8) to head (f98cd99). Report is 2 commits behind head on main.

Additional details and impacted files