Software Open Access
Large improvement/refactor of properties calculations and workchains:
read_properties_stdoutto parse standard output data, and check for errors, also exit codes are saved for each step, then the highest priority code is returned at the end.
crystal17.ech3calculation and parser (stores cube files as
crystal17.doss; fix parsing of projections.
Improve CRYSTAL main stdout parser.
all open_hca: getaddr_netdev ERRORlines, that can occur before program start.
Add fort.9 raw parser.
Symmetry: allow for use of symbol (rather than kind) to define inequivalent sites.
pathlib.Path and filelike objects.
Programatically Access Resource Files:
Non-python files (JSON schema and raw files) are now accessed programatically,
This means that (a) they can be accessed even if the package is zipped and,
(b) these files can be moved to a separate package in the future.
Replace Travis flake8/version tests with a pre-commit test:
yapfversions have been updated, and
pre-commit run -ahas been applied to the repository.
Add pytest plugin configuration:
MOCK_CRY17_EXECUTABLESenvironmental variable with
pytest --cry17-no-mock, and
pytest --cry17-workdir "test_workdir".
--cry17-skip-exec, for skipping tests call executable.
pytest-notebookdependency and test function, to test and regenerate tutorial notebooks.
GULP: improve ReaxFF parser: