What's Changed
- implements ase velocity verlet dynamics by @Tetracarbonylnickel in #298
- added MD22 dataset node by @M-R-Schaefer in #247
- Mapped ase md and Flatten node by @Tetracarbonylnickel in #299
- Change PredictionMetrics from pred vs true to error vs true by @M-R-Schaefer in #305
- Reduce packages that ship with IPSuite by @PythonFZ in #309
- Disable broken test by @PythonFZ in #314
- update znh5md and apax by @PythonFZ in #310
- fix cwd patch in newer ASE version by @PythonFZ in #318
- Gromacs Node by @PythonFZ in #306
- save more data from the GMX run by @PythonFZ in #320
- Improve GMX node by @PythonFZ in #321
- Moved remaining Apax nodes to apax by @M-R-Schaefer in #324
- update to uncertainty metrics, fix for stability check by @M-R-Schaefer in #304
- orca single point fix by @Tetracarbonylnickel in #313
- updated batchconfigurationselection base class by @M-R-Schaefer in #326
- removed MACE and Nequip models by @M-R-Schaefer in #328
- Update publish.yaml by @PythonFZ in #329
- bump version by @PythonFZ in #331
Full Changelog: v0.1.2...v0.1.3
Contributors
M-R-Schaefer, PythonFZ, and Tetracarbonylnickel