Merge `vssr_pourbaix`#34

Merged

HojeChun merged 27 commits intomasterfrom

May 1, 2025

Commits on Jul 18, 2024

BLD: update ase version
xiaochendu
committed

Commits on Jul 23, 2024

BUG: change pretrained CHGNet paths
xiaochendu
committed

Commits on Sep 15, 2024

Commits on Sep 18, 2024

Commits on Sep 20, 2024

BUG & MAINT: fix `lr_decay` and set default model units
xiaochendu
committed

Commits on Nov 5, 2024

MAINT: add conversion functions for CHGNet structure data to NFF format
xiaochendu
committed

Commits on Nov 10, 2024

MAINT: allow for no validation set and fix `reference_mean` and `reference_std`
xiaochendu
committed

Commits on Nov 17, 2024

BUG: handle NVMLError when retrieving the final CUDA device
xiaochendu
committed

Commits on Nov 27, 2024

Commits on Dec 25, 2024

FEAT: add support for custom layer unfreezing and configurable convolutional layer unfreezing in training script
xiaochendu
committed

Commits on Jan 7, 2025

Commits on Jan 14, 2025

Commits on Jan 15, 2025

ENH: add options for per atom energy calculation and configurable batch size in evaluation script
xiaochendu
committed

Commits on Jan 17, 2025

MAINT: formatting
xiaochendu
committed

Commits on Feb 21, 2025

Commits on Apr 13, 2025

Commits on Apr 23, 2025

Commits on May 1, 2025

MAINT: update shuffle default in `convert_chgnet_structure_data_to_nff` to False
xiaochendu
committed