Ensures backwards (TaskDocument) and forwards (TaskDoc) compatibility of the VASP ValidationDoc
Adds tests for the magnetic moment check
Fixes a bug ID'ed in #960 where meta-GGA calculations incorrectly had a GGA run_type (issues with how data is stored in vasprun.xml)
Also adds a test for this: test_calculation_run_type_metagga
Fixes a bug ID'ed in #1021 by ensuring the _max_force check only occurs when the ionic_steps are populated. By construction, if the trajectory / ionic_steps are saved as a pymatgen Trajectory object, the ionic_steps are not populated to save on memory use
TaskDocument
) and forwards (TaskDoc
) compatibility of the VASPValidationDoc
run_type
(issues with how data is stored in vasprun.xml)test_calculation_run_type_metagga
_max_force
check only occurs when theionic_steps
are populated. By construction, if the trajectory / ionic_steps are saved as a pymatgenTrajectory
object, theionic_steps
are not populated to save on memory use