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Releases: Quantum-Accelerators/quacc

v0.0.5

07 Apr 01:23
94cc46f
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v0.0.5 Pre-release
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  • Added support for GULP
  • Added support for tblite
  • Updated ORCA recipes to match new calculator in ASE

Full Changelog: v0.0.4...v0.0.5

v0.0.4

11 Mar 05:06
a775870
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v0.0.4 Pre-release
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No major changes compared to v0.0.4 but re-releasing for Zenodo DOI.

v0.0.3

03 Dec 02:45
f4dd74a
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v0.0.3 Pre-release
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What's Changed

  • Significant code refactoring for better readability
  • New Psi4 recipes
  • New DFTB+ recipes
  • Several new slab workflows for VASP
  • Added a new DoubleRelaxJob for VASP
  • Added new QMOFRelaxJob workflow for VASP
  • Added a settings file to store global QuAcc settings
  • Check vibrational frequencies when constructing a cclib task doc
  • All calculations are now run in a scratch directory by default to take advantage of better file I/O
  • Added several new options for generating surface slabs
  • Fixed a bug where allowed_surface_symbols in the slab generation was too lenient with the number of surfaces it kept
  • New function for calculating surface energies
  • Fixed ORCA default kwargs so it doesn't crash at runtime
  • Started documentation, mainly covering the installation process for now
  • Support for Python 3.8+ instead of just 3.10+

Full Changelog: v0.0.2...v0.0.3

v0.0.2

16 Feb 02:56
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v0.0.2 Pre-release
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What's Changed

Many changes are included in this release. The main ones include:

  • Support for basic xTB, ORCA, Gaussian, and EMT "recipes".
  • Optional on-the-fly Bader analysis when generating VASP task documents.
  • Vastly increased test coverage

Full Changelog: v0.0.1...v0.0.2

v0.0.1

08 Feb 05:29
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v0.0.1 Pre-release
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Initial (pre-)release.