v0.2.1

More Supports for MD: LAMMPS and ASE-MD ⚡

Main updates in this release:

1. Implemented support for Nose-Hoover thermostat with ASE MD, choice of thermostat is now an option. @BowenD-UCB @tsihyoung
2. MD and structure optimization now defaults to CUDA with most available memory. Device selection is mostly automatic now. @BowenD-UCB
3. MD now has option to generate hidden space features, allowing opportunity for post analysis. @AegisIK @BowenD-UCB
4. LAMMPS interface has been implemented, more tests to go. #57 @advancesoftcorp
5. NVE MD is implemented with ASE-MD. @BowenD-UCB
6. Isolated atom now defaults to warning in MD and relaxer (previously raised an error). Makes MD more stable @BowenD-UCB
7. VASP parser now checks electronic convergence at every ionic step. @BowenD-UCB
8. Updated paper reference and citation. @janosh
9. tests and minor bug-fix. @janosh @BowenD-UCB
10. Publish pre-compiled wheels for all platforms to PyPI. @janosh

New Contributors

• @tsihyoung
• @advancesoftcorp

Full Changelog: v0.2.0...v0.2.1