IPSuite v0.1.2

What's Changed

• Save an image of the selected configurations by @PythonFZ in #219
• Update dscribe by @PythonFZ in #221
• 213 forces uncertainty selection broken by @Tetracarbonylnickel in #215
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #180
• add seed to ASEMD by @PythonFZ in #225
• Update how Threshold plots are created by @PythonFZ in #228
• [WIP] Batch configuration selection by @M-R-Schaefer in #218
• add FilterOutlier by @PythonFZ in #229
• fix: PBC not supported by packmol by @PythonFZ in #232
• Multipackmol by @PythonFZ in #234
• Box oscillating ramp modifier ramp by @PythonFZ in #233
• fix IPS side of TL by @PythonFZ in #231
• density updates by @PythonFZ in #237
• fixed unit convention in ase_md.py for future mapping function by @Tetracarbonylnickel in #240
• add ReadData by @PythonFZ in #243
• ZnTrack, Mace, apax updates by @PythonFZ in #248
• implementation of constrains in asegeoopt by @Tetracarbonylnickel in #249
• D3 Correction through TorchD3 by @PythonFZ in #250
• add description about docker container by @PythonFZ in #251
• TorchD3 with NL reuse by @M-R-Schaefer in #258
• MixCalculator by @PythonFZ in #255
• Added isotropic strain option to NPTThermostat by @M-R-Schaefer in #257
• Fix import of jax.config by @Tetracarbonylnickel in #265
• Add Citation by @PythonFZ in #267
• Docs by @MrJulEnergy in #264
• update mace to mace-torch and update apax by @PythonFZ in #262
• use zntrack.<> instead of deprecated zntrack.zn/dvc modules by @PythonFZ in #270
• remove the usage of get_deps_if_node in all affected Nodes. by @PythonFZ in #271
• remove secret apax credentials by @PythonFZ in #276
• add URL and docs and pypi badge by @PythonFZ in #278
• support Python 3.11 by @PythonFZ in #274
• automatically publish to docker hub by @PythonFZ in #281
• add maxstep and remove unused BatchASEGeoOpt by @PythonFZ in #277
• try to cleanup disc space by @PythonFZ in #284
• Metrics cleanup by @M-R-Schaefer in #273
• updated docstrings by @M-R-Schaefer in #286
• Rename modifiers by @M-R-Schaefer in #282
• rename atoms / trajectory to structures.h5 by @PythonFZ in #283
• remove index.rst on root by @PythonFZ in #287
• update docker image by @PythonFZ in #288

Full Changelog: v0.1.1...v0.1.2