quacc – The Quantum Accelerator

[1.0.0]

Since things are now relatively stable, I am minting v1.0.0. This also comes with minor but notable breaking changes to the default VASP YAML files, as described below.

Added

• A GenericRunner to run arbitrary commands
• D3(BJ) parameters for HSE06 in the Vasp calculator

Changed

• The default BulkSet.yaml will be removed and replaced with DefaultSetPBE.yaml. The two are extremely similar. Updates include: ALGO = Fast --> ALGO = Normal, GGA_COMPAT = False, and changing the default Yb and Eu pseudopotentials from _2 to _3.
• The SlabSet.yaml will be removed and replaced with SlabSetPBE.yaml to ensure internal consistency with the base DefaultSetPBE.yaml.
• The VASP_PRESET_MAG_DEFAULT setting has been changed from a default of 1.0 to 0.5 to prevent accidental convergence to erroneous radical states, particularly in molecular systems.
• The Materials Project recipes were updated to match the newer MP24 settings

What's Changed

• Bump matgl from 1.2.1 to 1.3.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2878
• Remove unused code by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2882
• Update pyproject.toml for newtonnet by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2886
• Update MP sets for MP24 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2884
• Re-enable tests on Windows by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2885
• Test Python 3.13 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2887
• Update CHANGELOG.md by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2888
• Windows tests on Python 3.13 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2889
• Add D3(BJ) parameters for HSE06 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2890
• Replace copy_r which is now deprecated in monty by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2892
• Bump custodian from 2025.5.12 to 2025.8.13 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2893
• Bump maggma from 0.71.5 to 0.72.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2894
• Bump prefect[dask] from 3.4.12 to 3.4.13 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2895
• Bump typer from 0.15.4 to 0.16.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2896
• A GenericRunner to run arbitrary commands by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/2891
• 1.0.0: Update VASP input sets by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2883

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.17.1...v1.0.0