v0.2.4
Summary
Changed
- Updated VASP co-pilot rules and
BulkSet.yaml
in accordance with recent MP benchmarking (#849). - Moved
fetch_atoms
toquacc.schemas
.
Fixed
- VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
- Fixed
mp_relax_flow
to use a@flow
decorator instead of@job
- Fixed the Q-Chem Quasi-IRC job to run as one
@job
instead of two.
What's Changed
- Update workflow docs by @arosen93 in #843
- Move
fetch_atoms
toquacc.schemas
by @arosen93 in #844 - Use
.__wrapped__
in Q-Chem Quasi-IRC job by @arosen93 in #845 sourcery
andruff
refactors by @arosen93 in #846- Use a
@flow
decorator onmp_relax_flow
by @arosen93 in #847 - Replaced
os.getcwd()
by @OmAximani0 in #848 - format code with black, prettier and isort by @deepsource-autofix in #850
- Update VASP co-pilot settings to address updates from MP benchmarking by @arosen93 in #849
- Wrap docstrings by @arosen93 in #851
- Add more docstrings for recipes by @arosen93 in #852
Full Changelog: v0.2.3...v0.2.4