Published December 4, 2023
| Version 0.4.2
Software
Open
quacc – The Quantum Accelerator
Description
[0.4.2]
Added
- Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
- Added a TBLite phonon recipe
Changed
- Changed the
auto_kpts
kwarg in theVasp
calculator topmg_kpts
- Internal refactoring of recipes to have a separate
_base.py
module when appropriate - Removed the unnecessary
Atoms
arg from thecalc_setup
function
Fixed
- Fixed slow initial import (3 s --> 1 s)
- Fixed a few broken type hints
- Fixed functional and basis set strings in Gaussian recipes
- Uses number of physical cores instead of logical cores as default for molecular DFT recipes
New Contributors
- @janosh made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/1283
Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.4.1...0.4.2
Notes
Files
Quantum-Accelerators/quacc-0.4.2.zip
Files
(31.8 MB)
Name | Size | Download all |
---|---|---|
md5:ed4af12700c6a37b75e8c4b3a3b06b38
|
31.8 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 (URL)