v0.2.5
Summary
Added
- Added support for the Redun workflow engine.
- Added a simple CLI for (un)setting YAML config parameters.
Changed
- Internal refactoring of the
Vasp
calculator.
Removed
- Removed the demonstration Jobflow EMT slab recipe.
What's Changed
- Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in #855
- Simplify tracking of
atoms.info
due to new pmg release by @arosen93 in #856 - Remove redundant
Path()
calls when using.resolve()
by @arosen93 in #859 - Add type-checking support by @arosen93 in #860
- Address some
mypy
errors by @arosen93 in #861 - Refactor
Vasp
calculator by @arosen93 in #862 - format code with black, prettier and isort by @deepsource-autofix in #863
- Stricter check on
decorator_kwargs
by @arosen93 in #864 - Add redun support by @arosen93 in #866
- Streamline jobflow instructions by @arosen93 in #867
- Replaced
os.path.exists()
andos.path.join()
by @OmAximani0 in #858 - format code with black, prettier and isort by @deepsource-autofix in #871
- Add some useful CLI options by @arosen93 in #813
Full Changelog: v0.2.4...v0.2.5