v0.0.4

Changelog

Essentially the same version as 0.0.2 but with stable atomate2 and mace-torch versions.

Changelog of 0.0.2

What's Changed

• 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...v0.0.4