Releases
v0.9.0
shyuep
released this
17 Nov 16:46
set pbc_offsift and pos as float64 by @lbluque in #153
Bump pytorch-lightning from 2.0.7 to 2.0.8 by @dependabot in #155
add cpu() to avoid crash when using ase with GPU by @kenko911 in #156
Added the united test for hessian in test_ase.py to improve the coverage score by @kenko911 in #157
AtomRef Updates by @lbluque in #158
Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in #160
Remove torch.unique for finding the maximum three body index and little cleanup in united tests by @kenko911 in #161
Bump pymatgen from 2023.9.2 to 2023.9.10 by @dependabot in #162
Add united test for trainer.test and description in the example by @kenko911 in #165
Bump pytorch-lightning from 2.0.8 to 2.0.9 by @dependabot in #167
Sequence instead of list for inputs by @lbluque in #169
Avoiding crashes for PES training without stresses and update pretrained models by @kenko911 in #168
Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in #173
Allow to choose distribution in xavier_init by @lbluque in #174
An example for the simple training of M3GNet formation energy model is added by @kenko911 in #176
Directed line graph by @lbluque in #178
Bump pymatgen from 2023.9.25 to 2023.10.4 by @dependabot in #180
Bump torch from 2.0.1 to 2.1.0 by @dependabot in #181
Bump pymatgen from 2023.10.4 to 2023.10.11 by @dependabot in #183
add testing to m3gnet potential training example by @lbluque in #179
Update Training a MEGNet Formation Energy Model with PyTorch Lightnin… by @1152041831 in #185
Bump pymatgen from 2023.10.11 to 2023.11.12 by @dependabot in #187
dEdLat contribution for stress calculations is added and Universal Potentials are updated by @kenko911 in #189
Bump torch from 2.1.0 to 2.1.1 by @dependabot in #190
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