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 |
| Summary: | [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. ... |
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