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Changelog

v0.0.5

Bug fix for a missing file export in v0.0.4 (RSS functionality)

v0.0.4

Essentially, it is the same version as v0.0.2. The release has, however, been updated to work with stable atomate2 and mace-torch versions.

v0.0.2

What's Changed

  • fix m3gnet issue by @naik-aakash in autoatml#76
  • Docstrings, type-hints, documentation fixes by @QuantumChemist in autoatml#78
  • Test buildcell by @JaGeo in autoatml#82
  • installation of buildcell by @JaGeo in autoatml#81
  • Merging RSS code by @YuanbinLiu in autoatml#69
  • Update README.md by @JaGeo in autoatml#85
  • [WIP] Integration and test of RSS code by @YuanbinLiu in autoatml#84
  • RSS fixes by @QuantumChemist in autoatml#89
  • Hookean tests by @MorrowChem in autoatml#92
  • Run full pre-commit hook in CI by @QuantumChemist in autoatml#95
  • Implementation of adaptive supercell settings and improvement of the documentation by @QuantumChemist in autoatml#80
  • Supercell Tests by @JaGeo in autoatml#98
  • Miscellaneous changes by @QuantumChemist in autoatml#102
  • Merging by @QuantumChemist in autoatml#103
  • Add devcontainer by @naik-aakash in autoatml#96
  • string python versions and fix repo name by @naik-aakash in autoatml#106
  • remove accidental - from docker workflow by @naik-aakash in autoatml#107
  • Update devcontainer image and docker-publish workflow by @naik-aakash in autoatml#109
  • Update Dockerfile to use micromamba and make it uv ready by @naik-aakash in autoatml#110
  • fix linting for Dockerfile by @naik-aakash in autoatml#111
  • Optimize test wf by @naik-aakash in autoatml#112
  • Fix quippy error in CI by @naik-aakash in autoatml#115
  • fix final coverage report not being generated by @naik-aakash in autoatml#117
  • Update copyright notice for reused code by @MorrowChem in autoatml#120
  • Update LICENSE by @JaGeo in autoatml#121
  • Update docker-publish.yml by @naik-aakash in autoatml#126
  • pin atomate2 to last working commit by @naik-aakash in autoatml#127
  • Update devcontainer & fix linting by @naik-aakash in autoatml#129
  • Prettify tests by @naik-aakash in autoatml#130
  • Revert prettify tests by @naik-aakash in autoatml#132
  • Fix force field dependencies by @naik-aakash in autoatml#134
  • Fix liniting error & Update test durations by @naik-aakash in autoatml#135
  • Merge main into sc algo by @QuantumChemist in autoatml#138
  • Bump sphinx from 7.2.6 to 8.0.2 by @dependabot in autoatml#123
  • merge main into sc algo by @QuantumChemist in autoatml#139
  • Revert "Bump sphinx from 7.2.6 to 8.0.2" by @naik-aakash in autoatml#143
  • merging main to adapt_sc_algo for docs fixes by @QuantumChemist in autoatml#154
  • Copyright notice by @YuanbinLiu in autoatml#155
  • Fix doc by @naik-aakash in autoatml#157
  • Fix doc by @naik-aakash in autoatml#159
  • Include autoplex docker by @naik-aakash in autoatml#161
  • Enable more refined supercell settings and adapt DFT settings in phonon workflow by @JaGeo in autoatml#100
  • Docs fixes by @QuantumChemist in autoatml#162
  • Add docs deployment to ci by @naik-aakash in autoatml#73
  • added the current authors of the documentation to the conf file by @QuantumChemist in autoatml#164
  • Update Dockerfile by @naik-aakash in autoatml#166
  • Fix tests by @naik-aakash in autoatml#163
  • Update install instructions and MISC cleanup by @naik-aakash in autoatml#168
  • Adjust glue xml file path handling by @QuantumChemist in autoatml#169
  • Small changes in README and pyproject files by @QuantumChemist in autoatml#170
  • Update index.md by @naik-aakash in autoatml#172
  • Update split durations by @QuantumChemist in autoatml#171
  • Small cleanup in docs conf file and added a favicon for the documentation pages by @QuantumChemist in autoatml#174
  • update colors to fix dark mode by @naik-aakash in autoatml#177
  • add PyPi publish workflow by @naik-aakash in autoatml#152
  • Manual supercells by @QuantumChemist in autoatml#176
  • remove hardcoded json file name by @naik-aakash in autoatml#185
  • clear cache in docker image & test workflow by @naik-aakash in autoatml#189
  • Added "datatype" to results summary file by @QuantumChemist in autoatml#192
  • adjusting VASP/jobs settings by @QuantumChemist in autoatml#200
  • Update README.md by @JaGeo in autoatml#201
  • add tags to docker images and cleanup workflow by @naik-aakash in autoatml#206
  • Fix dockerbuild workflow by @naik-aakash in autoatml#207
  • Cleanup ghcr by @naik-aakash in autoatml#208
  • update image urls by @naik-aakash in autoatml#209
  • Add workflow to autoupdate devcontainer.json version tags on new release by @naik-aakash in autoatml#212
  • Make the MACE fit more flexible and build a finetuning workflow by @JaGeo in autoatml#182
  • Update docker image - Include LAMMPS by @naik-aakash in autoatml#210
  • Auto update test durations by @naik-aakash in autoatml#215
  • Revise lammps compilation by @naik-aakash in autoatml#217
  • Update README.md with new RSS functionalities and clean up by @JaGeo in autoatml#202
  • fix linting by @JaGeo in autoatml#218
  • Make version number consistent by @JaGeo in autoatml#220
  • raise pr via update_devcontainer.yml by @naik-aakash in autoatml#221
  • Created a new unified flow module for RSS. by @YuanbinLiu in autoatml#203
  • move to src layout by @naik-aakash in autoatml#224

New Contributors

Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.1...v0.0.2

v0.0.1

  • First internal release of autoplex
  • Added initial workflows for phonon accurate automated gap fits
  • Added interface for MACE, M3GNET, J-ACE, NEQUIP potential fits
  • Added option to include rattled structures in MLIP fits