v0.6.7

Summary

Added

• Added a store_intermediate_files keyword option to quacc.runners.ase.run_opt() to allow for storing of the logfiles in intermediate geometry optimization steps.
• Added support for Pymatgen-based input sets in VASP jobs
• Added an MP meta-GGA VASP static job
• Added MP GGA relax job, MP GGA static job, and MP GGA relax flow
• Added a validity checker on CLI parameters

Changed

• Changed the default ASE optimizer from FIRE to BFGS for most recipes
• Changed the VASP DoubleRelaxSchema to be consistent between flows
• Refactored VASP and Q-Chem execution commands in custom calculators

Fixed

• Fixed dir_name in VASP output schema
• Fixed auto-detection of the Prefect workflow engine in settings
• Fixed compatability of MP meta-GGA workflow with that in atomate2

What's Changed

• Add test for copy_decompress_files_from_dir by @Andrew-S-Rosen in #1699
• bump matgl by @Andrew-S-Rosen in #1703
• Update hpc_tests.sh by @Andrew-S-Rosen in #1705
• Check for MutableMapping, not dict in utils by @Andrew-S-Rosen in #1706
• Stricter matches on raised errors in test suite by @Andrew-S-Rosen in #1707
• Add an option to store intermediate log files during ASE opt by @Andrew-S-Rosen in #1711
• Use a (mostly) consistent default ASE optimizer by @Andrew-S-Rosen in #1712
• Streamline opt params by @Andrew-S-Rosen in #1713
• Support Pymatgen-style VASP input sets by @Andrew-S-Rosen in #1649
• Add a validity checker on CLI parameters by @Andrew-S-Rosen in #1717
• Add support for MP GGA Workflows by @Andrew-S-Rosen in #1719
• Bump parsl[monitoring] from 2024.2.5 to 2024.2.12 by @dependabot in #1720
• Bump custodian from 2023.10.9 to 2024.2.15 by @dependabot in #1721
• Bump maggma from 0.62.1 to 0.63.2 by @dependabot in #1722
• Bump phonopy from 2.21.0 to 2.21.1 by @dependabot in #1723
• Bump pydantic-settings from 2.1.0 to 2.2.0 by @dependabot in #1726
• Bump shakenbreak from 3.2.3 to 3.3.0 by @dependabot in #1724
• Bump prefect from 2.14.21 to 2.15.0 by @dependabot in #1725
• Add more pydantic-settings tests by @Andrew-S-Rosen in #1727
• Bump pydantic-settings from 2.2.0 to 2.2.1 by @dependabot in #1731
• Bump phonopy from 2.21.1 to 2.21.2 by @dependabot in #1730
• Fix and add tests for dir_name by @Andrew-S-Rosen in #1736
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1738
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1739
• Bump pymatgen by @Andrew-S-Rosen in #1741
• Refactor subprocess calls in VASP by @Andrew-S-Rosen in #1737
• Refactor subprocess calls for Q-Chem by @Andrew-S-Rosen in #1740

Full Changelog: v0.6.6...v0.6.7