Releases · Quantum-Accelerators/quacc

12 May 23:57

v0.0.6

68e9f0a

0.0.6 Pre-release

Pre-release

Changelog: v0.0.5...v0.0.6

This pre-release is the last version before a large overhaul of how QuAcc is designed to allow for the use of workflow management tools beyond FireWorks if the user chooses (see #245). Most importantly, in the forthcoming v0.1.0 release, QuAcc will support (but not require) Covalent as the suggested workflow manager to reduce onboarding time. This involves changing the structure of the recipes, so v0.0.6 marks the last point before this transition.

Starting in v0.1.0, QuAcc will transition from an alpha to beta release, and API changes will be drastically reduced.

Assets 2

07 Apr 01:23

Andrew-S-Rosen

v0.0.5

94cc46f

v0.0.5 Pre-release

Pre-release

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

Assets 2

11 Mar 05:06

Andrew-S-Rosen

v0.0.4

a775870

v0.0.4 Pre-release

Pre-release

No major changes compared to v0.0.4 but re-releasing for Zenodo DOI.

Assets 2

03 Dec 02:45

Andrew-S-Rosen

v0.0.3

f4dd74a

v0.0.3 Pre-release

Pre-release

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+