Changelog

Changelog#

v0.0.7#

What’s Changed#

  • Clean up pyproject.toml to enable a strict/non-strict installation procedure by @JaGeo in https://github.com/autoatml/autoplex/pull/242

  • Misc CI workflow improvements by @naik-aakash in https://github.com/autoatml/autoplex/pull/238

  • Update devcontainer.json version tag by @JaGeo in https://github.com/autoatml/autoplex/pull/245

  • Update test durations file by @JaGeo in https://github.com/autoatml/autoplex/pull/244

  • Improve compatibility with remote clusters by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/247

Full Changelog: https://github.com/autoatml/autoplex/compare/v0.0.5…v0.0.6

v0.0.6#

  • does not exist due to a release error

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 https://github.com/autoatml/autoplex/pull/76

  • Docstrings, type-hints, documentation fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/78

  • Test buildcell by @JaGeo in https://github.com/autoatml/autoplex/pull/82

  • installation of buildcell by @JaGeo in https://github.com/autoatml/autoplex/pull/81

  • Merging RSS code by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/69

  • Update README.md by @JaGeo in https://github.com/autoatml/autoplex/pull/85

  • [WIP] Integration and test of RSS code by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/84

  • RSS fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/89

  • Hookean tests by @MorrowChem in https://github.com/autoatml/autoplex/pull/92

  • Run full pre-commit hook in CI by @QuantumChemist in https://github.com/autoatml/autoplex/pull/95

  • Implementation of adaptive supercell settings and improvement of the documentation by @QuantumChemist in https://github.com/autoatml/autoplex/pull/80

  • Supercell Tests by @JaGeo in https://github.com/autoatml/autoplex/pull/98

  • Miscellaneous changes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/102

  • Merging by @QuantumChemist in https://github.com/autoatml/autoplex/pull/103

  • Add devcontainer by @naik-aakash in https://github.com/autoatml/autoplex/pull/96

  • string python versions and fix repo name by @naik-aakash in https://github.com/autoatml/autoplex/pull/106

  • remove accidental - from docker workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/107

  • Update devcontainer image and docker-publish workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/109

  • Update Dockerfile to use micromamba and make it uv ready by @naik-aakash in https://github.com/autoatml/autoplex/pull/110

  • fix linting for Dockerfile by @naik-aakash in https://github.com/autoatml/autoplex/pull/111

  • Optimize test wf by @naik-aakash in https://github.com/autoatml/autoplex/pull/112

  • Fix quippy error in CI by @naik-aakash in https://github.com/autoatml/autoplex/pull/115

  • fix final coverage report not being generated by @naik-aakash in https://github.com/autoatml/autoplex/pull/117

  • Update copyright notice for reused code by @MorrowChem in https://github.com/autoatml/autoplex/pull/120

  • Update LICENSE by @JaGeo in https://github.com/autoatml/autoplex/pull/121

  • Update docker-publish.yml by @naik-aakash in https://github.com/autoatml/autoplex/pull/126

  • pin atomate2 to last working commit by @naik-aakash in https://github.com/autoatml/autoplex/pull/127

  • Update devcontainer & fix linting by @naik-aakash in https://github.com/autoatml/autoplex/pull/129

  • Prettify tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/130

  • Revert prettify tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/132

  • Fix force field dependencies by @naik-aakash in https://github.com/autoatml/autoplex/pull/134

  • Fix liniting error & Update test durations by @naik-aakash in https://github.com/autoatml/autoplex/pull/135

  • Merge main into sc algo by @QuantumChemist in https://github.com/autoatml/autoplex/pull/138

  • Bump sphinx from 7.2.6 to 8.0.2 by @dependabot in https://github.com/autoatml/autoplex/pull/123

  • merge main into sc algo by @QuantumChemist in https://github.com/autoatml/autoplex/pull/139

  • Revert “Bump sphinx from 7.2.6 to 8.0.2” by @naik-aakash in https://github.com/autoatml/autoplex/pull/143

  • merging main to adapt_sc_algo for docs fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/154

  • Copyright notice by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/155

  • Fix doc by @naik-aakash in https://github.com/autoatml/autoplex/pull/157

  • Fix doc by @naik-aakash in https://github.com/autoatml/autoplex/pull/159

  • Include autoplex docker by @naik-aakash in https://github.com/autoatml/autoplex/pull/161

  • Enable more refined supercell settings and adapt DFT settings in phonon workflow by @JaGeo in https://github.com/autoatml/autoplex/pull/100

  • Docs fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/162

  • Add docs deployment to ci by @naik-aakash in https://github.com/autoatml/autoplex/pull/73

  • added the current authors of the documentation to the conf file by @QuantumChemist in https://github.com/autoatml/autoplex/pull/164

  • Update Dockerfile by @naik-aakash in https://github.com/autoatml/autoplex/pull/166

  • Fix tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/163

  • Update install instructions and MISC cleanup by @naik-aakash in https://github.com/autoatml/autoplex/pull/168

  • Adjust glue xml file path handling by @QuantumChemist in https://github.com/autoatml/autoplex/pull/169

  • Small changes in README and pyproject files by @QuantumChemist in https://github.com/autoatml/autoplex/pull/170

  • Update index.md by @naik-aakash in https://github.com/autoatml/autoplex/pull/172

  • Update split durations by @QuantumChemist in https://github.com/autoatml/autoplex/pull/171

  • Small cleanup in docs conf file and added a favicon for the documentation pages by @QuantumChemist in https://github.com/autoatml/autoplex/pull/174

  • update colors to fix dark mode by @naik-aakash in https://github.com/autoatml/autoplex/pull/177

  • add PyPi publish workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/152

  • Manual supercells by @QuantumChemist in https://github.com/autoatml/autoplex/pull/176

  • remove hardcoded json file name by @naik-aakash in https://github.com/autoatml/autoplex/pull/185

  • clear cache in docker image & test workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/189

  • Added “datatype” to results summary file by @QuantumChemist in https://github.com/autoatml/autoplex/pull/192

  • adjusting VASP/jobs settings by @QuantumChemist in https://github.com/autoatml/autoplex/pull/200

  • Update README.md by @JaGeo in https://github.com/autoatml/autoplex/pull/201

  • add tags to docker images and cleanup workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/206

  • Fix dockerbuild workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/207

  • Cleanup ghcr by @naik-aakash in https://github.com/autoatml/autoplex/pull/208

  • update image urls by @naik-aakash in https://github.com/autoatml/autoplex/pull/209

  • Add workflow to autoupdate devcontainer.json version tags on new release by @naik-aakash in https://github.com/autoatml/autoplex/pull/212

  • Make the MACE fit more flexible and build a finetuning workflow by @JaGeo in https://github.com/autoatml/autoplex/pull/182

  • Update docker image - Include LAMMPS by @naik-aakash in https://github.com/autoatml/autoplex/pull/210

  • Auto update test durations by @naik-aakash in https://github.com/autoatml/autoplex/pull/215

  • Revise lammps compilation by @naik-aakash in https://github.com/autoatml/autoplex/pull/217

  • Update README.md with new RSS functionalities and clean up by @JaGeo in https://github.com/autoatml/autoplex/pull/202

  • fix linting by @JaGeo in https://github.com/autoatml/autoplex/pull/218

  • Make version number consistent by @JaGeo in https://github.com/autoatml/autoplex/pull/220

  • raise pr via update_devcontainer.yml by @naik-aakash in https://github.com/autoatml/autoplex/pull/221

  • Created a new unified flow module for RSS. by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/203

  • move to src layout by @naik-aakash in https://github.com/autoatml/autoplex/pull/224

New Contributors#

  • @dependabot made their first contribution in https://github.com/autoatml/autoplex/pull/123

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