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Published March 26, 2024 | Version v0.7.2
Software Open

quacc – The Quantum Accelerator

Creators

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

Description

[0.7.2]

Changed

  • Calculator executable commands are now str type instead of Path
  • Removed slowconv from the default parameters of the ORCA recipes
  • The Q-Chem calculator now uses the TaskDoc from emmet in its results attribute

Fixed

  • Fixed user setting of logger level
  • Fixed a glob-based issue with copy_decompress_files

What's Changed

  • Rename _base functions to be interpretable by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1923
  • Rename _base functions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1924
  • Update logging in init.py by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1926
  • Use PESCalculator in m3gnet by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1927
  • Remove duplicate default_dtype by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1928
  • Sourcery autofixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1930
  • Log the calculation scratch and results directory by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1932
  • Update psi4 tests on CI by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1935
  • Small changes in copy_decompress_files by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/1934
  • Bump prefect from 2.16.4 to 2.16.5 in /tests by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1936
  • Update to using emmet's Q-Chem schema by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1931
  • Trivial Espresso DOS cleanup by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1941
  • Bump typer[all] from 0.9.0 to 0.10.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1944
  • Bump prefect from 2.16.5 to 2.16.6 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1943
  • Bump emmet-core from 0.80.0 to 0.81.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1945
  • Remove slowconv from defaults and make executable commands str type by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1946

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.7.1...v0.7.2

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.7.2.zip

Files (34.5 MB)

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md5:4f9baa68d746b42b95561ef5d6eb5621
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.7.2 (URL)