quacc – The Quantum Accelerator ...
[0.7.2] Changed Calculator executable commands are now str type instead of Path Removed slowconv from the default parameters of the ORCA recipes The Q-Chem calculator now uses the TaskDoc from emmet in its results attribute Fixed Fixed user setting of logger level Fixed a glob-based issue with copy_...
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Online Access: | https://dx.doi.org/10.5281/zenodo.10881841 https://zenodo.org/doi/10.5281/zenodo.10881841 |
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ftdatacite:10.5281/zenodo.10881841 2024-06-09T07:48:53+00:00 quacc – The Quantum Accelerator ... Rosen, Andrew 2024 https://dx.doi.org/10.5281/zenodo.10881841 https://zenodo.org/doi/10.5281/zenodo.10881841 unknown Zenodo https://github.com/Quantum-Accelerators/quacc/tree/v0.7.2 https://github.com/Quantum-Accelerators/quacc/tree/v0.7.2 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.1088184110.5281/zenodo.7720998 2024-05-13T13:58:19Z [0.7.2] Changed Calculator executable commands are now str type instead of Path Removed slowconv from the default parameters of the ORCA recipes The Q-Chem calculator now uses the TaskDoc from emmet in its results attribute Fixed Fixed user setting of logger level Fixed a glob-based issue with copy_decompress_files What's Changed Rename _base functions to be interpretable by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1923 Rename _base functions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1924 Update logging in init.py by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1926 Use PESCalculator in m3gnet by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1927 Remove duplicate default_dtype by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1928 Sourcery autofixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1930 Log the calculation scratch and results directory by ... : 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 |
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DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
language |
unknown |
description |
[0.7.2] Changed Calculator executable commands are now str type instead of Path Removed slowconv from the default parameters of the ORCA recipes The Q-Chem calculator now uses the TaskDoc from emmet in its results attribute Fixed Fixed user setting of logger level Fixed a glob-based issue with copy_decompress_files What's Changed Rename _base functions to be interpretable by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1923 Rename _base functions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1924 Update logging in init.py by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1926 Use PESCalculator in m3gnet by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1927 Remove duplicate default_dtype by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1928 Sourcery autofixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1930 Log the calculation scratch and results directory by ... : 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.10881841 https://zenodo.org/doi/10.5281/zenodo.10881841 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/Quantum-Accelerators/quacc/tree/v0.7.2 https://github.com/Quantum-Accelerators/quacc/tree/v0.7.2 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.1088184110.5281/zenodo.7720998 |
_version_ |
1801380861802708992 |