v0.7.1
[0.7.1]
Added
- Added an optional MP compatability checker for MP recipes
- Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when
store_intermediate_results=True
- Added a
WRITE_PICKLE
setting, which by default, will write out a.pkl
file containing the result schema to the directory
Changed
- Updated
ruff
settings - The Gaussian and ORCA
static_job
routines do a force calculation by default now
Fixed
- Fixed input file formatting for
orcablocks
in ORCA recipes
Removed
- Removed the
CHDIR
setting
What's Changed
- Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in #1876
- Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in #1877
- Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in #1879
- Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in #1878
- Slight refactor of
customize_funcs()
by @Andrew-S-Rosen in #1880 - Refactor base functions by @Andrew-S-Rosen in #1885
from ase import Atoms
-->from ase.atoms import Atoms
by @Andrew-S-Rosen in #1889- Fix vasp conftest by @Andrew-S-Rosen in #1890
- Add an
ase_relax_job
for VASP by @Andrew-S-Rosen in #1888 - Write out results schema to filesystem in summarize functions by @tomdemeyere in #1729
- Remove unnecessary
recursive_dict_merge
calls by @Andrew-S-Rosen in #1893 - Store intermediate task docs with ASE optimizers by @Andrew-S-Rosen in #1891
- gzip the pickle files if
GZIP_FILES
is True by @Andrew-S-Rosen in #1895 - Bump prefect from 2.16.3 to 2.16.4 by @dependabot in #1899
- Bump covalent-cloud from 0.45.1 to 0.49.0 by @dependabot in #1898
- Bump dask[distributed] from 2024.3.0 to 2024.3.1 by @dependabot in #1900
- Bump cclib from 1.8 to 1.8.1 by @dependabot in #1901
- Clearer annotation of default settings by @Andrew-S-Rosen in #1903
- Rename
store_intermediate_files
-->store_intermediate_results
by @Andrew-S-Rosen in #1904 black
. by @Andrew-S-Rosen in #1908- Fix merged summaries and pickling by @Andrew-S-Rosen in #1909
- Clean up ORCA input strings by @Andrew-S-Rosen in #1910
- Use "engrad" instead of "sp" in ORCA static by @Andrew-S-Rosen in #1912
- Calculate forces by default in Gaussian static job by @Andrew-S-Rosen in #1913
- Bump emmet-core from 0.78.7 to 0.79.0 by @dependabot in #1915
- Bump parsl[monitoring] from 2024.3.11 to 2024.3.18 by @dependabot in #1916
- Bump jobflow-remote from 0.1.0 to 0.1.1 by @dependabot in #1917
- Bump phonopy from 2.21.2 to 2.22.0 by @dependabot in #1918
- Add an MP compatibility checker to MP recipes by @Andrew-S-Rosen in #1783
- Remove the
CHDIR
setting by @Andrew-S-Rosen in #1914 - Update
ruff
settings by @Andrew-S-Rosen in #1921
Full Changelog: v0.7.0...v0.7.1