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Published November 2, 2023 | Version v0.3.12
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.3.12]

Added

  • Added a basic phonon runner in quacc.runners.calc.phonons
  • Added a TBLite phonon recipe phonon_job
  • Added more type hints for input keyword arguments
  • Added the quacc info command-line argument for error reporting

Changed

  • Consolidated VASP INCAR co-pilot settings
  • Internal refactoring of the Q-Chem and VASP calculators

Fixed

  • All Path-based settings have .expanduser() applied

What's Changed

  • Use .expanduser() on Path settings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1105
  • Add Python 3.12 to test suite by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1106
  • Change ValueError to RuntimeError when cclib fails by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1107
  • Add ASE lower bound by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1109
  • Switch away from deprecated datetime utility by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1110
  • Better path handling for docs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1115
  • Refactor custom calculators by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1117
  • Add a skipcq to qchem custodian by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1118
  • Refactor Q-Chem calculator by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1122
  • Cleaner parsing of Q-Chem scratch files by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1124
  • Clean up code comments by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1125
  • Clarify docstrings and type hints by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1126
  • Refactor VASP calculator by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1127
  • Clarify VASP default settings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1128
  • Vasp INCAR co-pilot redesign by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1129
  • Faster checking of workflow engine in settings by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1131
  • Bump prefect from 2.13.8 to 2.14.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1132
  • Run docformatter by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1133
  • Add a quacc info command line option by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1134
  • Add phonon maker by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1137
  • Improve phonon handling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1138

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.3.11...v0.3.12

Other

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.3.12.zip

Files (31.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.3.12 (URL)