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

v0.0.3

What's Changed

Essentially, it is the same version as v0.0.2. Please look to v0.0.4 for a version with stable atomate2 and mace versions.

Full Changelog: v0.0.2...v0.0.3

Release notes of v0.0.2:

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

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

v0.0.1

This is the first release of autoplex (v0.0.1). Currently, autoplex includes all functionality to generate data, perform automatic fits, and benchmark our models for harmonic phonon calculations.

What's Changed

• Initial PR to fill files with code by @QuantumChemist in #4
• Fix failing unit tests by @QuantumChemist in #12
• bug fixes and unit test fixes by @QuantumChemist in #17
• Combine Complete Flow and add data flow by @JaGeo in #21
• Add options for more benchmark structures to phonon benchmarks by @JaGeo in #22
• add adapted makers by @naik-aakash in #23
• Code cleanup by @naik-aakash in #25
• Revert "Add files via upload" by @naik-aakash in #27
• Fix inconsistent settings bulk relax runs (ISMEAR=0) by @naik-aakash in #29
• Added config_type keyword to extended xyz files and additional required changes by @QuantumChemist in #30
• Doc framework by @naik-aakash in #32
• Add new code structure by @JaGeo in #34
• Merge mlip_fitting code from Yuanbin into autoplex by @QuantumChemist in #35
• Mlip fitting by @YuanbinLiu in #26
• remove mlip by @JaGeo in #36
• Update general guidelines by @naik-aakash in #40
• Update README.md by @vlderinger in #41
• Refactoring of autoplex by @naik-aakash in #38
• Reduce test splits by @JaGeo in #43
• New data generation jobs by @nfragapane in #48
• Revert "New data generation jobs" by @nfragapane in #49
• More features, improving the unit tests and fixing related issues by @QuantumChemist in #47
• New data generation jobs by @nfragapane in #50
• add md files for code examples by @naik-aakash in #55
• Integration of code for fitting potentials by @YuanbinLiu in #51
• Integrate fits of new potentials by @JaGeo in #57
• Further adjustments by @QuantumChemist in #53
• Further adjustments by @QuantumChemist in #61
• Regularisation cleanup by @MorrowChem in #67
• Update contributors.md by @JaGeo in #63
• Docstrings and documentation by @QuantumChemist in #65
• Fully Integrate all MLIPs by @QuantumChemist in #74

New Contributors

• @QuantumChemist made their first contribution in #4
• @JaGeo made their first contribution in #21
• @YuanbinLiu made their first contribution in #26
• @vlderinger made their first contribution in #41
• @nfragapane made their first contribution in #48
• @MorrowChem made their first contribution in #67

Full Changelog: https://github.com/JaGeo/autoplex/commits/v0.0.1