8000 Commits · CyrusZHOUU/chgnet · GitHub

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Commits

Commits on May 4, 2024

fix parse_vasp_dir checking for gzipped VASP files
janosh
committed

Commits on Apr 29, 2024

Adding function to initialize StructureData from vasp dir
bowen-bd
committed

Commits on Apr 23, 2024

refactor test_dataset_no_shuffling
janosh
committed

Commits on Apr 22, 2024

fix Failed to CreateArtifact: Received non-retryable error: Failed request: (409) Conflict: an artifact with this name already exists on the workflow run (#152)
janosh
authored
added test for dataset shuffling
bowen-bd
committed
added option to disable dataset shuffling
bowen-bd
committed

Commits on Apr 17, 2024

Fix `eslint` (#151)
janosh
authored

Commits on Apr 12, 2024

v0.3.6
bowen-bd
committed

Commits on Apr 1, 2024

Commits on Mar 26, 2024

adding function to avoid sorting cuda memory
bowen-bd
committed

Commits on Mar 21, 2024

Commits on Mar 11, 2024

Commits on Mar 6, 2024

Commits on Mar 5, 2024

Use new `uv` package manager to install deps in CI (#133)
janosh
authored

Commits on Mar 1, 2024

Commits on Feb 28, 2024

Use MPS backend if available and `use_device=None`, add `CHGNET_DEVICE` env var (#131)
janosh
authored

Commits on Feb 27, 2024

Use `torch.det` to calculate volumes (#130)
tsihyoung
authored

Commits on Feb 22, 2024

Commits on Feb 21, 2024

Commits on Feb 20, 2024

make converter default matching v0.3.0
bowen-bd
committed

Commits on Feb 18, 2024

Add `assign_magmoms=True` keyword to `StructOptimizer.relax()` (#124)
janosh
authored

Commits on Feb 8, 2024

Fix release CI (#122)
janosh
authored

Commits on Feb 7, 2024

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