Releases: Quantum-Accelerators/quacc
Releases · Quantum-Accelerators/quacc
v0.0.5
- 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
No major changes compared to v0.0.4 but re-releasing for Zenodo DOI.
v0.0.3
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
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
Initial (pre-)release.