quacc – The Quantum Accelerator ...

• Main Author: Rosen, Andrew
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2023
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.8137147; https://zenodo.org/record/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 ... : Please cite this work as follows if you use quacc. ...