quacc – The Quantum Accelerator ...

[0.7.1] Added Added an optional MP compatability checker for MP recipes Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True Added a WRITE_PICKLE setting, which by default, will write out a .pkl fi...

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Bibliographic Details
Main Author: Rosen, Andrew
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2024
Subjects:
Orca
Ruff
Online Access:https://dx.doi.org/10.5281/zenodo.10846154
https://zenodo.org/doi/10.5281/zenodo.10846154
id ftdatacite:10.5281/zenodo.10846154
record_format openpolar
spelling ftdatacite:10.5281/zenodo.10846154 2024-06-09T07:48:52+00:00 quacc – The Quantum Accelerator ... Rosen, Andrew 2024 https://dx.doi.org/10.5281/zenodo.10846154 https://zenodo.org/doi/10.5281/zenodo.10846154 unknown Zenodo https://github.com/Quantum-Accelerators/quacc/tree/v0.7.1 https://github.com/Quantum-Accelerators/quacc/tree/v0.7.1 https://dx.doi.org/10.5281/zenodo.7720998 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 Software article SoftwareSourceCode 2024 ftdatacite https://doi.org/10.5281/zenodo.1084615410.5281/zenodo.7720998 2024-05-13T13:58:19Z [0.7.1] Added Added an optional MP compatability checker for MP recipes Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True Added a WRITE_PICKLE setting, which by default, will write out a .pkl file containing the result schema to the directory Changed Updated ruff settings The Gaussian and ORCA static_job routines do a force calculation by default now Fixed Fixed input file formatting for orcablocks in ORCA recipes Removed Removed the CHDIR setting What's Changed Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1876 Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1877 Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1879 Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in ... : Please cite this work as follows if you use quacc. ... Article in Journal/Newspaper Orca Ruff DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
description [0.7.1] Added Added an optional MP compatability checker for MP recipes Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True Added a WRITE_PICKLE setting, which by default, will write out a .pkl file containing the result schema to the directory Changed Updated ruff settings The Gaussian and ORCA static_job routines do a force calculation by default now Fixed Fixed input file formatting for orcablocks in ORCA recipes Removed Removed the CHDIR setting What's Changed Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1876 Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1877 Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1879 Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in ... : Please cite this work as follows if you use quacc. ...
format Article in Journal/Newspaper
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 ...
publisher Zenodo
publishDate 2024
url https://dx.doi.org/10.5281/zenodo.10846154
https://zenodo.org/doi/10.5281/zenodo.10846154
genre Orca
Ruff
genre_facet Orca
Ruff
op_relation https://github.com/Quantum-Accelerators/quacc/tree/v0.7.1
https://github.com/Quantum-Accelerators/quacc/tree/v0.7.1
https://dx.doi.org/10.5281/zenodo.7720998
op_rights Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
cc-by-4.0
op_doi https://doi.org/10.5281/zenodo.1084615410.5281/zenodo.7720998
_version_ 1801380827819409408

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