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://g...
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ftzenodo:oai:zenodo.org:8137147 2023-10-01T03:58:44+02:00 quacc – The Quantum Accelerator Rosen, Andrew 2023-07-11 https://zenodo.org/record/8137147 https://doi.org/10.5281/zenodo.8137147 unknown https://github.com/Quantum-Accelerators/quacc/tree/v0.1.2 doi:10.5281/zenodo.7720998 https://zenodo.org/record/8137147 https://doi.org/10.5281/zenodo.8137147 oai:zenodo.org:8137147 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2023 ftzenodo https://doi.org/10.5281/zenodo.813714710.5281/zenodo.7720998 2023-09-05T23:03:22Z 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 ... Software Orca Zenodo |
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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 ... |
format |
Software |
author |
Rosen, Andrew |
spellingShingle |
Rosen, Andrew quacc – The Quantum Accelerator |
author_facet |
Rosen, Andrew |
author_sort |
Rosen, Andrew |
title |
quacc – The Quantum Accelerator |
title_short |
quacc – The Quantum Accelerator |
title_full |
quacc – The Quantum Accelerator |
title_fullStr |
quacc – The Quantum Accelerator |
title_full_unstemmed |
quacc – The Quantum Accelerator |
title_sort |
quacc – the quantum accelerator |
publishDate |
2023 |
url |
https://zenodo.org/record/8137147 https://doi.org/10.5281/zenodo.8137147 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/Quantum-Accelerators/quacc/tree/v0.1.2 doi:10.5281/zenodo.7720998 https://zenodo.org/record/8137147 https://doi.org/10.5281/zenodo.8137147 oai:zenodo.org:8137147 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.813714710.5281/zenodo.7720998 |
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