v0.2.0

v0.2.0: CASTEP Integration

[0.2.0]: CASTEP Integration

Previously, autoplex supported DFT labelling of structures primarily via VASP.

In this release, we introduce a new CASTEP interface, developed based on the ase.calculators.castep module.
This addition enables CASTEP to be used directly within the autoplex workflow, laying the groundwork for high-throughput DFT workflows, such as Random Structure Searching (RSS).

What's Changed

🚀 New Features

• CASTEP Makers with the workflow integration in #436
  Developed by @YuanbinLiu, @YutaOkkotsu16, and @JaGeo. Further contributions (documentation and review) by @nfragapane and @naik-aakash

🔄 Other Changes

• Generalized data creation for the RSS workflow, improving flexibility and automation.
  Contributed by @JaGeo, @naik-aakash, and @YuanbinLiu.
• Updated index.rst and added CASTEP documentation for better coverage and clarity by @JaGeo.
• Upgraded MACE version to enhance compatibility and ensure model consistency by @naik-aakash.
• Updated pre-commit hooks to maintain consistent code formatting and improve CI stability by @naik-aakash.
• Expanded and refined README documentation and miscellaneous module descriptions by @JaGeo.

🐛 Bug fixes

• Resolved several RSS-related issues, improving overall workflow robustness.
  @YuanbinLiu

Contributors

@YuanbinLiu @JaGeo @naik-aakash @nfragapane @YutaOkkotsu16

Full Changelog: v0.1.4...v0.2.0

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.