quacc – The Quantum Accelerator

[1.4.0]

Added

• AIMD workflows for VASP

Changed

• Changed default fmax in MLIP relaxations to 0.01 eV/A instead of 0.05 eV/A
• Changed default functional in ORCA jobs to wb97m-d4rev

What's Changed

• Bump phonopy from 4.1.0 to 4.2.2 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3298
• Bump prefect from 3.7.6.dev1 to 3.7.6.dev3 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3299
• Update Python version to 3.13 in workflow by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3301
• Update Python version to 3.13 in workflow by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3302
• Change default fmax value from 0.05 to 0.01 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3303
• Bump protobuf from 6.33.6 to 7.35.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3305
• Bump prefect from 3.7.6.dev3 to 3.7.6.dev4 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3304
• Bump typer from 0.25.1 to 0.26.8 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3307
• Bump prefect from 3.7.6.dev4 to 3.7.6 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3308
• Refactor parameter comparison logic in params.py by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3309
• Bump phonopy from 4.2.2 to 4.3.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3310
• Bump ray from 2.55.1 to 2.56.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3311
• Bump phonopy from 4.3.0 to 4.3.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3312
• Bump parsl from 2026.6.1 to 2026.6.29 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3313
• Bump rootstock from 0.9.2 to 0.9.3 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3314
• Bump prefect from 3.7.6 to 3.7.7 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3315
• pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3316
• Bump rootstock from 0.9.3 to 0.9.5 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3317
• Bump dask from 2026.6.0 to 2026.7.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3318
• Change exchange-correlation functional default to wb97m-d4rev in ORCA by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3320
• Bump parsl from 2026.6.29 to 2026.7.6 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3324
• Bump atomate2 from 0.1.4 to 0.1.5 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3325
• Bump rootstock from 0.9.5 to 0.9.7 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3322
• Bump prefect from 3.7.7 to 3.7.8 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3323
• Bump tblite from 0.6.0 to 0.7.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/3321
• Refactor run_and_summarize call for QMOF by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/3327
• Feat/vasp aimd by @Yu-liang-Shi in https://github.com/Quantum-Accelerators/quacc/pull/3326

New Contributors

• @Yu-liang-Shi made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/3326

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v1.3.2...v1.4.0