quacc – The Quantum Accelerator

Changelog Added

• Added support for Prefect.
• Added quacc.util.dask module.

• Made slab-related kwargs more consistent, such as by changing slab_relax_electron/slab_relax_app to just slab_relax regardless of workflow manager.

• 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 naming in slab workflows by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/581
• Add support for Prefect by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/579
• Update imports in mkdocs.yml by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/583
• Update CHANGELOG.md by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/584

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.1.1...v0.1.2