Autoplex

Latest version: v0.1.2

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0.1.2

<!-- Release notes generated using configuration in .github/release.yml at main -->

What's Changed
๐Ÿš€ New Features
* Adapt Makers to use pydantic models instead of yamls by naik-aakash in https://github.com/autoatml/autoplex/pull/307
๐Ÿ“š Documentation
* small docs extension by QuantumChemist in https://github.com/autoatml/autoplex/pull/332
๐Ÿงน House-Keeping
* Update dependencies & CI publish workflow by naik-aakash in https://github.com/autoatml/autoplex/pull/334


**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.1.1...v0.1.2

0.1.1

What's changed

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

**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.1.0...v0.1.1

0.1.0

What's Changed
* Update devcontainer.json version tag by JaGeo in https://github.com/autoatml/autoplex/pull/279
* Fix Docs build trigger case by naik-aakash in https://github.com/autoatml/autoplex/pull/283
* Bump hiphive from 1.3.1 to 1.4 by dependabot in https://github.com/autoatml/autoplex/pull/285
* pre-commit autoupdate by pre-commit-ci in https://github.com/autoatml/autoplex/pull/286
* Bump mace-torch from 0.3.8 to 0.3.9 by dependabot in https://github.com/autoatml/autoplex/pull/290
* Refactoring of the MLIP modules and other non-urgent things by QuantumChemist in https://github.com/autoatml/autoplex/pull/280
* Update test durations file by JaGeo in https://github.com/autoatml/autoplex/pull/294
* add more diversity to rattled cell creation by JaGeo in https://github.com/autoatml/autoplex/pull/298

New Contributors
* pre-commit-ci made their first contribution in https://github.com/autoatml/autoplex/pull/286

**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.0.9...v0.1.0

0.0.9

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 https://github.com/autoatml/autoplex/pull/277
* Update devcontainer.json version tag by JaGeo in https://github.com/autoatml/autoplex/pull/276

**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.0.8...v0.0.9

0.0.8

What's Changed
* Update devcontainer.json version tag by JaGeo in https://github.com/autoatml/autoplex/pull/253
* Fix recursive autoupdate durations by naik-aakash in https://github.com/autoatml/autoplex/pull/255
* Fix MLIP related issues with the benchmark results file by QuantumChemist in https://github.com/autoatml/autoplex/pull/243
* ignore type checking block by naik-aakash in https://github.com/autoatml/autoplex/pull/256
* Bump autodoc-pydantic from 2.0.1 to 2.2.0 by dependabot in https://github.com/autoatml/autoplex/pull/260
* Make sure that supercell_matrices of single-atom-displaced and rattled supercells are the same per default by QuantumChemist in https://github.com/autoatml/autoplex/pull/258
* Update test durations file by JaGeo in https://github.com/autoatml/autoplex/pull/265
* remove redundant else case by naik-aakash in https://github.com/autoatml/autoplex/pull/266
* Updated Documentation for Autoplex, Including RSS Features by YuanbinLiu in https://github.com/autoatml/autoplex/pull/226
* Bump mace-torch from 0.3.7 to 0.3.8 by dependabot in https://github.com/autoatml/autoplex/pull/261
* Bump numpydoc from 1.6.0 to 1.8.0 by dependabot in https://github.com/autoatml/autoplex/pull/268
* Bump lightning-utilities from 0.11.2 to 0.11.9 by dependabot in https://github.com/autoatml/autoplex/pull/269
* Implement error handling for fit error metrics plots by QuantumChemist in https://github.com/autoatml/autoplex/pull/272
* Raise informative errors on missing non-python dependencies when invoked by naik-aakash in https://github.com/autoatml/autoplex/pull/273

**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.0.7...v0.0.8

0.0.7

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

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