IPSuite v0.1.0

What's Changed

• Fix ramp by @PythonFZ in #132
• Npt and pressure, volume modifiers by @M-R-Schaefer in #138
• update to params by @PythonFZ in #139
• Uncertainty for volume scans by @PythonFZ in #144
• Ensemble stress by @M-R-Schaefer in #147
• Geoopt h5 by @M-R-Schaefer in #146
• use different atomic numbers for different mapping fragments by @PythonFZ in #148
• add logo by @PythonFZ in #151
• use DVCFileSystem to load H5MD files by @PythonFZ in #150
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #116
• poetry update & new version by @PythonFZ in #160
• Add Histrograms for Energy/Force Uncertainty by @PythonFZ in #157
• Unwrap fix by @M-R-Schaefer in #162
• add orca by @PythonFZ in #65
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #165
• frozen mapping + endcell update by @PythonFZ in #166
• Apax ensemble by @M-R-Schaefer in #149
• add ncols to each tqdm bar by @PythonFZ in #167
• SmilesToConformers by @PythonFZ in #169
• ASEMD refactor by @Tetracarbonylnickel in #168
• Update fixed sphere by @PythonFZ in #173
• Bugfix: sphere constraint was not using PBC by @PythonFZ in #174
• fix lables for energy and force plots by @PythonFZ in #181
• fix AnalyseSingleForceSensitivity by @PythonFZ in #178
• get forces from results dict by @PythonFZ in #185
• fix PredictionMetrics with different input sizes by @PythonFZ in #186
• Updates for zntrack.from_rev by @PythonFZ in #129
• add mse by @PythonFZ in #191
• Improve Force plots by @PythonFZ in #192
• small fix for nequip calc by @PythonFZ in #193
• use cp2k input tools from src by @PythonFZ in #203
• Transfer learning implemented for Apax. by @robert-toews in #172
• move from zntrack.zn.<field deps/node> to zntrack.deps by @PythonFZ in #205
• Asemd refactor2 by @Tetracarbonylnickel in #188
• cleanup package by @PythonFZ in #206
• allow loading cp2k_shell from enviroment variable by @PythonFZ in #207
• add optional model deps to bootstrap by @PythonFZ in #208
• Surface bootstrap and analysis by @Tetracarbonylnickel in #211
• Update cp2kyaml by @PythonFZ in #212

New Contributors

• @robert-toews made their first contribution in #172

Full Changelog: v0.1.0a3...v0.1.0