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Published October 26, 2023 | Version v0.3.10
Software Open

quacc – The Quantum Accelerator

Authors/Creators

  • 1. Department of Chemical and Biological Engineering, Princeton University

Description

Summary

Changed

  • DFTB+ MaxSccIterations set to 200 by default
  • SCC errors in DFTB+ relaxations will be reported with higher priority than a relaxation error

What's Changed

  • Better DFTB+ error checking by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1101
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1102

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.3.9...v0.3.10

Other

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.3.10.zip

Files (31.8 MB)

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md5:47cf55865bc5c1be45a638bffd70933d
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.3.10 (URL)