quacc – The Quantum Accelerator ...
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:/...
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| Format: | Article in Journal/Newspaper |
| Language: | unknown |
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Zenodo
2023
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| Online Access: | https://dx.doi.org/10.5281/zenodo.8137147 https://zenodo.org/record/8137147 |
| Summary: | 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. ... |
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