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