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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Online Access: | https://dx.doi.org/10.5281/zenodo.10460657 https://zenodo.org/doi/10.5281/zenodo.10460657 |
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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) |
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DataCite Metadata Store (German National Library of Science and Technology) |
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[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 |
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1801380855149494272 |