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Published October 26, 2023 | Version v0.3.5
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

Summary

Added

  • Added a new VibThermoSchema that merges the VibSchema and ThermoSchema as a convenience

Changed

  • The output of recies no longer automatically removes blank lists/dicts/sets to maintain a consistent schema.
  • The tblite freq_job and lj freq_job now use VibThermoSchema as the output
  • Changed default SCRATCH_DIR from Path.cwd() / ".scratch" to Path("~/.scratch")

What's Changed

  • Update default scratch directory by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1030
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1031
  • Re-order wflow engine import by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1032
  • Add support for a merged frequency and thermo schema by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1026

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.3.4...v0.3.5

Other

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.3.5.zip

Files (32.0 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.3.5 (URL)