v0.7.0: The multi 🧵 release

Summary

After countless PRs to upstream codes and some messing around with the innards of quacc, you can now run multiple @jobs in a single Python process. This was historically not possible because quacc had to make os.chdir calls to the calculation working directory, which breaks thread safety. These calls to os.chdir have now been successfully removed with proper directory handling in ASE and Custodian, and the removal of all relative paths in quacc.

Of course, there are several other additions and bugfixes, as outlined below.

Changelog

Added

• Added a non_scf_job for VASP

Changed

• There are no more os.chdir calls to ensure thread safety
• Use pymatgen.io.ase.MSONAtoms to make MSONable Atoms
• Changed default NEDOS value from 5001 to 3001 for VASP static jobs (10x the default)

Fixed

• Fixed multithreaded @task distribution with VASP and Q-Chem
• Fixed a bug where, with Prefect, the State would raise an indexing error when passing around deferred dict entries
• Fixed a bug when job_parameters and job_decorators are both passed to customize_funcs()
• Raise a ValueError when the user provides SCRATCH_DIR or RESULTS_DIR as a relative path

PRs

• Fix psi4 test suite by @Andrew-S-Rosen in #1856
• More docs cleanup by @Andrew-S-Rosen in #1857
• Clarify recipe docs by @Andrew-S-Rosen in #1859
• Update pyproject.toml by @Andrew-S-Rosen in #1860
• Fix None job_params in grid_phonon_flow by @Andrew-S-Rosen in #1862
• Add more customize_funcs tests by @Andrew-S-Rosen in #1863
• Raise a ValueError if RESULTS_DIR or SCRATCH_DIR is relative by @Andrew-S-Rosen in #1861
• Bump covalent-slurm-plugin from 0.16.0rc0 to 0.18.0 by @dependabot in #1869
• Bump parsl[monitoring] from 2024.2.26 to 2024.3.4 by @dependabot in #1868
• Bump prefect from 2.16.1 to 2.16.3 by @dependabot in #1870
• Patch __getitem__ method on Prefect State by @Andrew-S-Rosen in #1871
• Change NEDOS from 5001 to 3001 in VASP static_job by @Andrew-S-Rosen in #1867
• Streamline MSONAtoms by @Andrew-S-Rosen in #1873
• non_scf_job for vasp calculations by @yw-fang in #1840
• Update NEDOS in VASP static job by @Andrew-S-Rosen in #1874
• Don't call a subprocess with Q-Chem Custodian by @Andrew-S-Rosen in #1851
• Don't call a subprocess with VASP custodian by @Andrew-S-Rosen in #1850
• Set CHDIR to False by @Andrew-S-Rosen in #1875

New Contributors

• @yw-fang made their first contribution in #1840

Full Changelog: v0.6.10...v0.7.0