Releases: dftd3/tad-dftd3
Releases · dftd3/tad-dftd3
v0.4.1
What's Changed
- Load with
weights_only=True
by @marvinfriede in #68 - Pytorch 2.5.1 by @marvinfriede in #71
Full Changelog: v0.4.0...v0.4.1
v0.4.0
Support PyTorch 2.4.1.
What's Changed
- Update workflows to 2.4.1 by @marvinfriede in #66
Full Changelog: v0.3.0...v0.4.0
v0.3.0
v0.2.2
Minor bugfix for PyTorch 2.0.x.
What's Changed
- Fix functorch error for 2.0.x by @marvinfriede in #59
Full Changelog: v0.2.1...v0.2.2
v0.2.1
Reduce memory consumption with chunking.
What's Changed
- Trusted Publishing by @marvinfriede in #53
- Adapt GA workflows by @marvinfriede in #56
- Chunked C6 for Memory Efficiency by @marvinfriede in #55
Full Changelog: v0.2.0...v0.2.1
v0.2.0
DFT-D3 now supports the actinides as well as Francium and Radium.
What's Changed
- Actinides by @FreeSoulIG in #31
- Use same dispersion parameters for reference energies by @marvinfriede in #32
- Update RTD config by @marvinfriede in #33
- Rename doc to docs by @marvinfriede in #34
- Refactoring and better GPU tests by @marvinfriede in #37
- Skip slow calculation of reference C6 by @marvinfriede in #39
- Refactor by @marvinfriede in #41
- Store radii by @marvinfriede in #42
- Fix links by @marvinfriede in #44
- Fix tests by @marvinfriede in #45
- Reduce memory consumption by @marvinfriede in #48
- Fix handling of very large CNs in weights by @marvinfriede in #50
- Test all PyTorch versions >=1.11.0 by @marvinfriede in #51
New Contributors
- @FreeSoulIG made their first contribution in #31
Full Changelog: v0.1.4...v0.2.0
v0.1.4
Bug fix for single precision.
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #26
- Fix NaN's by @marvinfriede in #27
- Bump version by @marvinfriede in #28
Full Changelog: v0.1.3...v0.1.4
v0.1.3
Bugfixes for specific PyTorch versions.
What's Changed
- Fix version-specific bugs by @marvinfriede in #24
Full Changelog: v0.1.2...v0.1.3
v0.1.2
What's Changed
- Bug fix by @marvinfriede in #19
- Make functorch optional by @marvinfriede in #20
- Add license headers and bump version by @marvinfriede in #21
Full Changelog: v0.1.1...v0.1.2
v0.1.1
Warning: Broken Release on PyPI!
Due to an oversight in setup.cfg
, a required file is missing in the PyPI release. This issue is fixed in the wheel and source distribution, which are attached here below.
What's Changed
- Minor update to README and setup by @marvinfriede in #13
- Replace
new_tensor
by @marvinfriede in #17
Full Changelog: v0.1.0...v0.1.1