v0.0.2

This is the first autoplex release that is intended to be mirrored on zenodo.

What's Changed

Many changes related to the phonon and RSS functionality of autoplex have been made, including the following PRs:

• fix m3gnet issue by @naik-aakash in #76
• Docstrings, type-hints, documentation fixes by @QuantumChemist in #78
• Test buildcell by @JaGeo in #82
• installation of buildcell by @JaGeo in #81
• Merging RSS code by @YuanbinLiu in #69
• Update README.md by @JaGeo in #85
• [WIP] Integration and test of RSS code by @YuanbinLiu in #84
• RSS fixes by @QuantumChemist in #89
• Hookean tests by @MorrowChem in #92
• Run full pre-commit hook in CI by @QuantumChemist in #95
• Implementation of adaptive supercell settings and improvement of the documentation by @QuantumChemist in #80
• Supercell Tests by @JaGeo in #98
• Miscellaneous changes by @QuantumChemist in #102
• Merging by @QuantumChemist in #103
• Add devcontainer by @naik-aakash in #96
• string python versions and fix repo name by @naik-aakash in #106
• remove accidental - from docker workflow by @naik-aakash in #107
• Update devcontainer image and docker-publish workflow by @naik-aakash in #109
• Update Dockerfile to use micromamba and make it uv ready by @naik-aakash in #110
• fix linting for Dockerfile by @naik-aakash in #111
• Optimize test wf by @naik-aakash in #112
• Fix quippy error in CI by @naik-aakash in #115
• fix final coverage report not being generated by @naik-aakash in #117
• Update copyright notice for reused code by @MorrowChem in #120
• Update LICENSE by @JaGeo in #121
• Update docker-publish.yml by @naik-aakash in #126
• pin atomate2 to last working commit by @naik-aakash in #127
• Update devcontainer & fix linting by @naik-aakash in #129
• Prettify tests by @naik-aakash in #130
• Revert prettify tests by @naik-aakash in #132
• Fix force field dependencies by @naik-aakash in #134
• Fix liniting error & Update test durations by @naik-aakash in #135
• Merge main into sc algo by @QuantumChemist in #138
• Bump sphinx from 7.2.6 to 8.0.2 by @dependabot in #123
• merge main into sc algo by @QuantumChemist in #139
• Revert "Bump sphinx from 7.2.6 to 8.0.2" by @naik-aakash in #143
• merging main to adapt_sc_algo for docs fixes by @QuantumChemist in #154
• Copyright notice by @YuanbinLiu in #155
• Fix doc by @naik-aakash in #157
• Fix doc by @naik-aakash in #159
• Include autoplex docker by @naik-aakash in #161
• Enable more refined supercell settings and adapt DFT settings in phonon workflow by @JaGeo in #100
• Docs fixes by @QuantumChemist in #162
• Add docs deployment to ci by @naik-aakash in #73
• added the current authors of the documentation to the conf file by @QuantumChemist in #164
• Update Dockerfile by @naik-aakash in #166
• Fix tests by @naik-aakash in #163
• Update install instructions and MISC cleanup by @naik-aakash in #168
• Adjust glue xml file path handling by @QuantumChemist in #169
• Small changes in README and pyproject files by @QuantumChemist in #170
• Update index.md by @naik-aakash in #172
• Update split durations by @QuantumChemist in #171
• Small cleanup in docs conf file and added a favicon for the documentation pages by @QuantumChemist in #174
• update colors to fix dark mode by @naik-aakash in #177
• add PyPi publish workflow by @naik-aakash in #152
• Manual supercells by @QuantumChemist in #176
• remove hardcoded json file name by @naik-aakash in #185
• clear cache in docker image & test workflow by @naik-aakash in #189
• Added "datatype" to results summary file by @QuantumChemist in #192
• adjusting VASP/jobs settings by @QuantumChemist in #200
• Update README.md by @JaGeo in #201
• add tags to docker images and cleanup workflow by @naik-aakash in #206
• Fix dockerbuild workflow by @naik-aakash in #207
• Cleanup ghcr by @naik-aakash in #208
• update image urls by @naik-aakash in #209
• Add workflow to autoupdate devcontainer.json version tags on new release by @naik-aakash in #212
• Make the MACE fit more flexible and build a finetuning workflow by @JaGeo in #182
• Update docker image - Include LAMMPS by @naik-aakash in #210
• Auto update test durations by @naik-aakash in #215
• Revise lammps compilation by @naik-aakash in #217
• Update README.md with new RSS functionalities and clean up by @JaGeo in #202
• fix linting by @JaGeo in #218
• Make version number consistent by @JaGeo in #220
• raise pr via update_devcontainer.yml by @naik-aakash in #221
• Created a new unified flow module for RSS. by @YuanbinLiu in #203
• move to src layout by @naik-aakash in #224
• Update CHANGELOG.md and prepare release by @JaGeo in #225

New Contributors

• @dependabot made their first contribution in #123

Full Changelog: v0.0.1...v0.0.2