diff --git a/dfttk/fworks.py b/dfttk/fworks.py index d77ea9d9..4309d534 100644 --- a/dfttk/fworks.py +++ b/dfttk/fworks.py @@ -169,7 +169,7 @@ def __init__(self, structure, isif=7, name="structure optimization", isif4=False t.append(PassCalcLocs(name=name)) if db_insert: t.append(VaspToDb(db_file=">>db_file<<", additional_fields={"task_label": name, "metadata": metadata}, store_volumetric_data=store_volumetric_data)) - t.append(CheckSymmetryToDb(db_file=">>db_file<<", tag=tag, site_properties=site_properties)) + t.append(CheckSymmetryToDb(db_file=">>db_file<<", tag=tag, site_properties=site_properties, override_symmetry_tolerances=override_symmetry_tolerances)) common_kwargs = {'vasp_cmd': vasp_cmd, 'db_file': ">>db_file<<", "metadata": metadata, "tag": tag, 'override_default_vasp_params': override_default_vasp_params} diff --git a/dfttk/wflows.py b/dfttk/wflows.py index a7089e65..a385655f 100644 --- a/dfttk/wflows.py +++ b/dfttk/wflows.py @@ -64,7 +64,7 @@ def get_wf_EV_bjb(structure, deformation_fraction=(-0.08, 0.12), store_volumetri struct = deepcopy(structure) struct.scale_lattice(defo) full_relax_fw = RobustOptimizeFW(struct, isif=5, vasp_cmd=VASP_CMD, db_file=DB_FILE, - store_volumetric_data=store_volumetric_data) + store_volumetric_data=store_volumetric_data, override_symmetry_tolerances=override_symmetry_tolerances) fws.append(full_relax_fw) if metadata is not None and all(x in metadata for x in ('phase_name', 'sublattice_configuration')): # create a nicer name for the workflow