v0.1.4

What's Changed

🚀 New Features

• Improve GAP fitting by @YuanbinLiu in #398
• Improve usability of RSS workflows by @YuanbinLiu in #402

📚 Documentation

• Improve the documentation for the RSS workflow by @YuanbinLiu in #404

🔄 Other Changes

• Generalize data creation for phonon workflow and beyond by @JaGeo in #390

Full Changelog: v0.1.3...v0.1.4

v0.1.3

What's Changed

🚀 New Features

• Enable NEP interface by @naik-aakash in #288
• RSS Test and Interactive Tutorial for Phonon and RSS Workflow by @JaGeo in #343
• Move Maker defaults to CompleteDFTvsMLBenchmarkWorkflow definition by @QuantumChemist in #333

🐛 Bug Fixes

• Regularization in higher dimensions by @YuanbinLiu in #354

📚 Documentation

• Include executable tutorials in documentation website by @naik-aakash in #349
• New additions to documentation by @YuanbinLiu in #363
• Update README.md by @JaGeo in #366

🧹 House-Keeping

• add non executed tutorial notebooks (reduce size) by @naik-aakash in #348
• Add MANIFEST.in by @naik-aakash in #357
• update dependencies by @naik-aakash in #367
• Upgrade pypi release action by @naik-aakash in #374

Full Changelog: v0.1.2...v0.1.3

v0.1.2

What's Changed

🚀 New Features

• Adapt Makers to use pydantic models instead of yamls by @naik-aakash in #307

📚 Documentation

• small docs extension by @QuantumChemist in #332

🧹 House-Keeping

• Update dependencies & CI publish workflow by @naik-aakash in #334

Full Changelog: v0.1.1...v0.1.2

v0.1.1

What's Changed

• Update devcontainer.json version tag by @JaGeo in #303
• Update start.md by @JaGeo in #304
• add autoplex preprint to readme by @JaGeo in #309
• Update README.md by @JaGeo in #310
• Update README.md by @JaGeo in #311
• Update docs dependencies by @naik-aakash in #315
• Update test durations file by @JaGeo in #318
• Revert "Update test durations file" by @naik-aakash in #319
• pre-commit autoupdate by @pre-commit-ci in #321
• Build an iterative phonon flow by @JaGeo in #306
• Update test durations file by @JaGeo in #325
• Allow fitting procedure on a different cluster and make the fitting database accessible via the MongoDB by @JaGeo in #314
• Update test durations file by @JaGeo in #326
• Fix various smaller bugs (including correct counting of the random structure seed in case very similar input structures are chosen)

Full Changelog: v0.1.0...v0.1.1

v0.1.0

What's Changed

• 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
• create a new release by @JaGeo in #302

New Contributors

• @pre-commit-ci made their first contribution in #286

Full Changelog: v0.0.9...v0.1.0

v0.0.9

What's Changed

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
• Update CHANGELOG.md and version number by @QuantumChemist in #278

v0.0.8 release notes

• 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
• new version by @JaGeo in #274

Full Changelog: v0.0.7...v0.0.8

Full Changelog: v0.0.8...v.0.0.9

v0.0.8

What's Changed

• 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
• new version by @JaGeo in #274

Full Changelog: v0.0.7...v0.0.8

v0.0.7

What's Changed

• 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
• Update CHANGELOG.md and version number by @JaGeo in #248
• Updates for release by @JaGeo in #249

Full Changelog: v0.0.5...v0.0.7

v0.0.5

Changelog

Bug fix for a missing file export in v0.0.4 (RSS functionality). Otherwise, see v0.0.4 for information.

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