- Update devcontainer.json version tag by @JaGeo in #279
- Fix Docs build trigger case by @naik-aakash in #283
- Bump hiphive from 1.3.1 to 1.4 by @dependabot in #285
- pre-commit autoupdate by @pre-commit-ci in #286
- Bump mace-torch from 0.3.8 to 0.3.9 by @dependabot in #290
- Refactoring of the MLIP modules and other non-urgent things by @QuantumChemist in #280
- Update test durations file by @JaGeo in #294
- add more diversity to rattled cell creation by @JaGeo in #298
- @pre-commit-ci made their first contribution in #286
Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.9...v0.1.0
The release is in principle same as v0.0.8 with following changes: LAMMPS is now pinned to a stable release (stable_29Aug2024_update1):
- Pin lammps ci and in Docs by @naik-aakash in #277
- Update devcontainer.json version tag by @JaGeo in #276
Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.8...v0.0.9
- Update devcontainer.json version tag by @JaGeo in #253
- Fix recursive autoupdate durations by @naik-aakash in #255
- Fix MLIP related issues with the benchmark results file by @QuantumChemist in #243
- ignore type checking block by @naik-aakash in #256
- Bump autodoc-pydantic from 2.0.1 to 2.2.0 by @dependabot in #260
- Make sure that supercell_matrices of single-atom-displaced and rattled supercells are the same per default by @QuantumChemist in #258
- Update test durations file by @JaGeo in #265
- remove redundant else case by @naik-aakash in #266
- Updated Documentation for Autoplex, Including RSS Features by @YuanbinLiu in #226
- Bump mace-torch from 0.3.7 to 0.3.8 by @dependabot in #261
- Bump numpydoc from 1.6.0 to 1.8.0 by @dependabot in #268
- Bump lightning-utilities from 0.11.2 to 0.11.9 by @dependabot in #269
- Implement error handling for fit error metrics plots by @QuantumChemist in #272
- Raise informative errors on missing non-python dependencies when invoked by @naik-aakash in #273
Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.7...v0.0.8
- Clean up pyproject.toml to enable a strict/non-strict installation procedure by @JaGeo in #242
- Misc CI workflow improvements by @naik-aakash in #238
- Update devcontainer.json version tag by @JaGeo in #245
- Update test durations file by @JaGeo in #244
- Improve compatibility with remote clusters by @YuanbinLiu in #247
Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.5...v0.0.6
- does not exist due to a release error
Bug fix for a missing file export in v0.0.4 (RSS functionality)
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.
- 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
- @dependabot made their first contribution in #123
Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.1...v0.0.2
- 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