v.0.6.8

[0.6.8]

Added

• Added an option to prevent os.chdir calls for multithread safety
• Added a common elastic calculation

Changed

• Switched to ruff for formatting, replacing the need for black and isort
• Changed VASP double relaxes to be flows and not jobs
• Changed the behavior of quacc.utils.files.copy_decompress_files

Fixed

• Fixed copy_files handling with workflow engines
• Fixed MP VASP double relaxes, where the same relaxation was done twice by mistake
• Fixed use of **calc_kwargs in MP flow recipes

What's Changed

• style: format code with Black, isort and Prettier by @deepsource-autofix in #1745
• Add more MP VASP tests by @Andrew-S-Rosen in #1746
• Fix MP double-relax by @Andrew-S-Rosen in #1748
• Refactor VASP mocked tests by @Andrew-S-Rosen in #1750
• Bump pymatgen from 2024.2.20 to 2024.2.23 by @dependabot in #1751
• Bump pymatgen-analysis-defects from 2024.2.9 to 2024.2.24 by @dependabot in #1754
• Bump maggma from 0.63.2 to 0.63.3 by @dependabot in #1753
• Bump dask[distributed] from 2024.2.0 to 2024.2.1 by @dependabot in #1755
• Bump pydantic from 2.6.1 to 2.6.2 by @dependabot in #1756
• Bump prefect from 2.15.0 to 2.16.0 by @dependabot in #1758
• Bump parsl[monitoring] from 2024.2.12 to 2024.2.19 by @dependabot in #1757
• Bump dask-jobqueue from 0.8.2 to 0.8.5 by @dependabot in #1752
• Bump monty from 2024.2.2 to 2024.2.26 by @dependabot in #1764
• Set an upper bound on jax version with sella by @Andrew-S-Rosen in #1766
• Fix jax version by @Andrew-S-Rosen in #1767
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1768
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1769
• Fix docstring by @Andrew-S-Rosen in #1772
• Common flow for elastic constants calculations by @Nekkrad in #1762
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1775
• Allow for thread-safe execution by @Andrew-S-Rosen in #1780
• Use .to_ase_atoms() by @Andrew-S-Rosen in #1782
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1788
• Refactor and streamline copy_files handling by @Andrew-S-Rosen in #1759
• Modify VASP double relaxes to be a flow by @Andrew-S-Rosen in #1786
• Create .pre-commit-config.yaml by @Andrew-S-Rosen in #1793
• Fix double_relax_flow by @Andrew-S-Rosen in #1794
• Bump emmet by @Andrew-S-Rosen in #1795
• Bump parsl[monitoring] from 2024.2.19 to 2024.2.26 by @dependabot in #1797
• Bump covalent-cloud from 0.40.1 to 0.45.1 by @dependabot in #1799
• Bump maggma from 0.63.3 to 0.63.4 by @dependabot in #1800
• Bump pydantic from 2.6.2 to 2.6.3 by @dependabot in #1798
• Bump emmet-core from 0.77.1 to 0.78.0 by @dependabot in #1802
• Clean up conftest.py imports by @Andrew-S-Rosen in #1803

Full Changelog: v0.6.7...v0.6.8