quacc – The Quantum Accelerator

• Main Author: Rosen, Andrew
• Format: Software
• Language: unknown
• Published: 2023
• Subjects: Orca
• Online Access: https://zenodo.org/record/8137147; https://doi.org/10.5281/zenodo.8137147

Changelog Added Added support for Prefect. Added quacc.util.dask module. Changed Made slab-related kwargs more consistent, such as by changing slab_relax_electron/slab_relax_app to just slab_relax regardless of workflow manager. What's Changed Better unit test handling by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/556 Better handling of GULP geometry file by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/559 Fix jobflow tutorial docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/560 Add code hyperlinks to the documentation by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/562 Update database docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/563 Update ORCA instructions by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/565 Cleanup API docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/567 Bump maggma from 0.51.12 to 0.51.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/572 Bump numpy from 1.25.0 to 1.25.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/573 Bump pymatgen from 2023.6.23 to 2023.6.28 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/571 Bump emmet-core from 0.58.1 to 0.58.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/570 Update schema docstrings by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/574 Cleaner handling of Pydantic settings by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/575 Better VASP config handling by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/576 Add pytest-cov instructions to docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/577 Bump emmet-core from 0.58.2 to 0.60.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/578 Remove redundant ct.electron in kwarg by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/580 Standardize workflow-independent kwarg ...