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v0.2.1
What's Changed
- made pressure coupling optional for svr, added berendsen by @M-R-Schaefer in #350
- Intermolecular forces uncertainty quantification by @M-R-Schaefer in #346
- converted cp2k node to ips.Node by @M-R-Schaefer in #353
- do not remove the directory by @PythonFZ in #354
- fix ase md failing for bad models by @M-R-Schaefer in #355
- add berendsen to
pyis by @M-R-Schaefer in #356 - seperate
configandmdpfiles by @PythonFZ in #358 - use rdkit2ase by @PythonFZ in #344
- Update pyproject.toml by @PythonFZ in #359
Full Changelog: v0.2.0...v0.2.1