quacc – The Quantum Accelerator ...
[0.4.2] Added Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal) Added a TBLite phonon recipe Changed Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts Internal refactoring of recipes to have a separate _base.py...
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| Format: | Article in Journal/Newspaper |
| Language: | unknown |
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Zenodo
2023
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| Online Access: | https://dx.doi.org/10.5281/zenodo.10253700 https://zenodo.org/doi/10.5281/zenodo.10253700 |
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ftdatacite:10.5281/zenodo.10253700 |
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openpolar |
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ftdatacite:10.5281/zenodo.10253700 2024-06-09T07:48:53+00:00 quacc – The Quantum Accelerator ... Rosen, Andrew 2023 https://dx.doi.org/10.5281/zenodo.10253700 https://zenodo.org/doi/10.5281/zenodo.10253700 unknown Zenodo https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 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 2023 ftdatacite https://doi.org/10.5281/zenodo.1025370010.5281/zenodo.7720998 2024-05-13T13:58:19Z [0.4.2] Added Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal) Added a TBLite phonon recipe Changed Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts Internal refactoring of recipes to have a separate _base.py module when appropriate Removed the unnecessary Atoms arg from the calc_setup function Fixed Fixed slow initial import (3 s --> 1 s) Fixed a few broken type hints Fixed functional and basis set strings in Gaussian recipes Uses number of physical cores instead of logical cores as default for molecular DFT recipes New Contributors @janosh made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/1283 Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.4.1...0.4.2 ... : 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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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
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unknown |
| description |
[0.4.2] Added Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal) Added a TBLite phonon recipe Changed Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts Internal refactoring of recipes to have a separate _base.py module when appropriate Removed the unnecessary Atoms arg from the calc_setup function Fixed Fixed slow initial import (3 s --> 1 s) Fixed a few broken type hints Fixed functional and basis set strings in Gaussian recipes Uses number of physical cores instead of logical cores as default for molecular DFT recipes New Contributors @janosh made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/1283 Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.4.1...0.4.2 ... : 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 |
2023 |
| url |
https://dx.doi.org/10.5281/zenodo.10253700 https://zenodo.org/doi/10.5281/zenodo.10253700 |
| genre |
Orca |
| genre_facet |
Orca |
| op_relation |
https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 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.1025370010.5281/zenodo.7720998 |
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