Releases: pfnet-research/torch-dftd
Releases · pfnet-research/torch-dftd
v0.4.0 release
v0.3.0 release
This is the release note of v0.3.0.
Highlights
- use shift for gradient calculation instead of cell #13 (Thank you @So-Takamoto )
- It includes 1. speed up of
stress
calculation for batch atoms, and 2. bug fix forstress
calculation when cell is skewed.
- It includes 1. speed up of
v0.2.0 release
This is the release note of v0.2.0.
Highlights
Bug fixes
- Fixed a bug for inputs with 0 adjacencies. #6 (Thank you @AkihideHayashi )
- Remove RuntimeError on no-cupy environment #8 (Thank you @So-Takamoto )
- Bugfix: batch calculation with abc=True #9 (Thank you @So-Takamoto )
Others
- move pysen to develop dependency #10 (Thank you @So-Takamoto )
v0.1.0 release
First public release of torch-dftd!