·
12 commits
to main
since this release
What's Changed
New Features
- Fix ORCA calculation script reference in omol25.md by @Andrew-S-Rosen in #1545
- Improve multi gpu docs and interface by @rayg1234 in #1580
Bug Fixes
- Fix virial sign in NPT ensemble, wrap coordinates to unit cell, and support charge/spin configuration by @yu9824 in #1546
- Fix seeds for predict test by @rayg1234 in #1584
Documentation
Other Changes
- Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #1471
- Revert ipykernel to fix build docs by @zulissimeta in #1583
Contributors
rayg1234, Andrew-S-Rosen, and 3 other contributors