What's Changed
New Features
- 🔥 Add finetune method for MatterSim by @brian-xue in #68 and @ZeroKnighting in #71
- 🔥 Add CLI scripts to quickly invoke calculations in commandline by @yanghan234 in #69
- 🔥 Add batch relaxation script by @ClaudioZeni in #73
Documentation
- Add finetune docs by @ZeroKnighting in #78
- Update finetune.rst by @yanghan234 in #80
- Add batch relax docs by by @ClaudioZeni in #75
Fixes
- Fix cutoff auto-detect in calculate by @ZeroKnighting in #62
- Fix finetune error with CPU device by @ZeroKnighting in #76
- Update
phonon.py
to save phonon eigenvectors by @yanghan234 in #77
Dependencies
- Update dependencies by @yanghan234 in #67
- Remove emmet-core down-pin causing ecosystem clash by @janosh in #61
Continuous Integration
- Update workflows by @yanghan234 in #72
Full Changelog: v1.0.0...v1.1.0