quacc – The Quantum Accelerator

[0.7.1]

Added

• Added an optional MP compatability checker for MP recipes
• Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True
• Added a WRITE_PICKLE setting, which by default, will write out a .pkl file containing the result schema to the directory

Changed

• Updated ruff settings
• The Gaussian and ORCA static_job routines do a force calculation by default now

Fixed

• Fixed input file formatting for orcablocks in ORCA recipes

Removed

• Removed the CHDIR setting

What's Changed

• Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1876
• Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1877
• Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1879
• Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1878
• Slight refactor of customize_funcs() by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1880
• Refactor base functions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1885
• from ase import Atoms --> from ase.atoms import Atoms by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1889
• Fix vasp conftest by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1890
• Add an ase_relax_job for VASP by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1888
• Write out results schema to filesystem in summarize functions by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/1729
• Remove unnecessary recursive_dict_merge calls by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1893
• Store intermediate task docs with ASE optimizers by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1891
• gzip the pickle files if GZIP_FILES is True by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1895
• Bump prefect from 2.16.3 to 2.16.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1899
• Bump covalent-cloud from 0.45.1 to 0.49.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1898
• Bump dask[distributed] from 2024.3.0 to 2024.3.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1900
• Bump cclib from 1.8 to 1.8.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1901
• Clearer annotation of default settings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1903
• Rename store_intermediate_files --> store_intermediate_results by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1904
• black . by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1908
• Fix merged summaries and pickling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1909
• Clean up ORCA input strings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1910
• Use "engrad" instead of "sp" in ORCA static by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1912
• Calculate forces by default in Gaussian static job by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1913
• Bump emmet-core from 0.78.7 to 0.79.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1915
• Bump parsl[monitoring] from 2024.3.11 to 2024.3.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1916
• Bump jobflow-remote from 0.1.0 to 0.1.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1917
• Bump phonopy from 2.21.2 to 2.22.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1918
• Add an MP compatibility checker to MP recipes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1783
• Remove the CHDIR setting by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1914
• Update ruff settings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1921

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.7.0...v0.7.1