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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| Format: | Article in Journal/Newspaper |
| Language: | unknown |
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Zenodo
2024
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| Online Access: | https://dx.doi.org/10.5281/zenodo.10460657 https://zenodo.org/doi/10.5281/zenodo.10460657 |
| Summary: | [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. ... |
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