quacc – The Quantum Accelerator ...

[0.5.1] Added Adds a new ase_relax_job for ORCA Adds a new relax_job and post_processing_job for Quantum Espresso quacc.wflow_tools.customizers.strip_decorator and quacc.wflow_tools.customizers.redecorate are imported in the base __init__.py for easy user access The CLI now has color Changed The tes...

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Bibliographic Details
Main Author: Rosen, Andrew
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2024
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.10460657
https://zenodo.org/doi/10.5281/zenodo.10460657
id ftdatacite:10.5281/zenodo.10460657
record_format openpolar
spelling ftdatacite:10.5281/zenodo.10460657 2024-06-09T07:48:53+00:00 quacc – The Quantum Accelerator ... Rosen, Andrew 2024 https://dx.doi.org/10.5281/zenodo.10460657 https://zenodo.org/doi/10.5281/zenodo.10460657 unknown Zenodo https://github.com/Quantum-Accelerators/quacc/tree/v0.5.1 https://github.com/Quantum-Accelerators/quacc/tree/v0.5.1 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.1046065710.5281/zenodo.7720998 2024-05-13T13:58:19Z [0.5.1] Added Adds a new ase_relax_job for ORCA Adds a new relax_job and post_processing_job for Quantum Espresso quacc.wflow_tools.customizers.strip_decorator and quacc.wflow_tools.customizers.redecorate are imported in the base __init__.py for easy user access The CLI now has color Changed The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency" To remove calculator defaults entirely, quacc.Remove is recommended in place of None The quacc.wflow_tools.customizers.strip_decorator function is recommended instead of calling .__wrapped__ Fixed Fixed Dask subflows that were calling .compute() Fixed various bugs in the Espresso calculator and recipes ... : Please cite this work as follows if you use quacc. ... Article in Journal/Newspaper Orca 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 [0.5.1] Added Adds a new ase_relax_job for ORCA Adds a new relax_job and post_processing_job for Quantum Espresso quacc.wflow_tools.customizers.strip_decorator and quacc.wflow_tools.customizers.redecorate are imported in the base __init__.py for easy user access The CLI now has color Changed The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency" To remove calculator defaults entirely, quacc.Remove is recommended in place of None The quacc.wflow_tools.customizers.strip_decorator function is recommended instead of calling .__wrapped__ Fixed Fixed Dask subflows that were calling .compute() Fixed various bugs in the Espresso calculator and recipes ... : 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.10460657
https://zenodo.org/doi/10.5281/zenodo.10460657
genre Orca
genre_facet Orca
op_relation https://github.com/Quantum-Accelerators/quacc/tree/v0.5.1
https://github.com/Quantum-Accelerators/quacc/tree/v0.5.1
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.1046065710.5281/zenodo.7720998
_version_ 1801380855149494272

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