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Published October 26, 2023 | Version v0.2.8
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

Summary

Changed

  • Decorators are now applied at import time rather than at function-call time.

Fixed

  • Fixed compatability with FireWorks.
  • Fixed I/O issue on Windows and NFS filesystems where Sella optimizations would crash.

What's Changed

  • Update constraints to filters by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/957
  • Update pyproject.toml by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/958
  • ruff fixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/962
  • Ensure proper closing of all traj and optimizer objects by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/963
  • mypy fxes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/965
  • Switch from a delayed decorator to instant decorator for @job, @flow, and @subflow by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/966
  • Test suite cleanup Part 1 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/968
  • Test cleanup part 2 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/969
  • Update decorators by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/970
  • Further cleanup of testing suite by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/971
  • refactor: remove unnecessary pass by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/972

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.2.7...v0.2.8

Other

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.2.8.zip

Files (32.0 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.2.8 (URL)