quacc – The Quantum Accelerator ...
[0.7.1] Added Added an optional MP compatability checker for MP recipes Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True Added a WRITE_PICKLE setting, which by default, will write out a .pkl fi...
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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.10846154 https://zenodo.org/doi/10.5281/zenodo.10846154 |
| Summary: | [0.7.1] Added Added an optional MP compatability checker for MP recipes Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when store_intermediate_results=True Added a WRITE_PICKLE setting, which by default, will write out a .pkl file containing the result schema to the directory Changed Updated ruff settings The Gaussian and ORCA static_job routines do a force calculation by default now Fixed Fixed input file formatting for orcablocks in ORCA recipes Removed Removed the CHDIR setting What's Changed Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1876 Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1877 Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1879 Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in ... : Please cite this work as follows if you use quacc. ... |
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