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Make examples, tests, README use pure-PyTorch path (no DGL required) ALIGNN github action #100: Commit 1a9e6a1 pushed by knc6
8m 32s develop
develop
8m 32s
Fix: always tile per-structure stress/extra_features across nodes (fi… ALIGNN github action #99: Commit 2d347ae pushed by knc6
9m 50s develop
develop
9m 50s
Fix: pass three_body_cutoff to test-set graph build (data.py) and FF … ALIGNN github action #98: Commit 4c1664d pushed by knc6
8m 13s develop
develop
8m 13s
Merge pull request #13 from atomgptlab/develop ALIGNN github action #97: Commit 9190c85 pushed by knc6
8m 24s main
main
8m 24s
ALIGNN-FF LAMMPS ALIGNN github action #96: Pull request #13 opened by knc6
8m 50s develop
develop
8m 50s
Reduce run time for NVE stability simulation ALIGNN github action #95: Commit b9e8049 pushed by knc6
8m 37s develop
develop
8m 37s
Merge pull request #12 from atomgptlab/develop ALIGNN github action #94: Commit 367bc55 pushed by knc6
8m 33s main
main
8m 33s
Develop ALIGNN github action #93: Pull request #12 opened by knc6
9m 22s develop
develop
9m 22s
validate_pair_alignn: default to pure-torch reference ALIGNN github action #92: Commit 88160c6 pushed by knc6
9m 28s develop
develop
9m 28s
Fix pair_alignn triclinic neighbor shifts (NVE blow-up root cause) ALIGNN github action #91: Commit 9fe11bc pushed by knc6
13m 58s develop
develop
13m 58s
validate_pair_alignn: pass max_neighbors, add gate exit code ALIGNN github action #90: Commit 372962a pushed by knc6
11m 17s develop
develop
11m 17s
pretrained: add pure_torch option (DGL-free ALIGNNAtomWisePure path) ALIGNN github action #89: Commit 5b41b08 pushed by knc6
8m 54s develop
develop
8m 54s
Fix lint (pycodestyle E501/E261, pyflakes F401) in smooth model and f… ALIGNN github action #88: Commit f52f0e7 pushed by knc6
9m 40s develop
develop
9m 40s
examples/lammps: fix ExpCellFilter import for newer ASE (use ase.filt… ALIGNN github action #87: Commit 6da73ba pushed by knc6
3m 9s develop
develop
3m 9s
Remove Colab notebook from repo (hosted in jarvis-tools-notebooks); k… ALIGNN github action #86: Commit 4f803c2 pushed by knc6
3m 26s develop
develop
3m 26s
Add LAMMPS example scripts; fix Colab notebook to clone develop ALIGNN github action #85: Commit 79e0ab1 pushed by knc6
3m 28s develop
develop
3m 28s
ff ALIGNN github action #84: Commit 7f4f3dc pushed by knc6
2m 58s develop
develop
2m 58s
Calculator update ALIGNN github action #83: Commit 9b459c0 pushed by knc6
8m 14s develop
develop
8m 14s
Atomwise ALIGNN github action #82: Commit 39ff4b8 pushed by knc6
14m 18s develop
develop
14m 18s
Merge pull request #11 from atomgptlab/develop ALIGNN github action #81: Commit 344b6c2 pushed by knc6
12m 55s main
main
12m 55s
Merge pull request #11 from atomgptlab/develop docs #7: Commit 344b6c2 pushed by knc6
35s main
main
35s
Develop ALIGNN github action #80: Pull request #11 opened by knc6
8m 21s develop
develop
8m 21s
Lint fix ALIGNN github action #79: Commit 89b7d5a pushed by knc6
8m 38s develop
develop
8m 38s
v5.20 ALIGNN github action #78: Commit d671e2c pushed by knc6
3m 26s develop
develop
3m 26s
No dgl ALIGNN github action #77: Commit d9a43de pushed by knc6
3m 43s develop
develop
3m 43s