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Fix bugs for changing the tolerance of symmetry in SETTINGS.yaml file #16

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Fix bugs for changing the tolerance of symmetry in SETTINGS.yaml file #16

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c2d3658
collection.update is removed in PyMongo 4+
hitliaomq Jul 17, 2022
745fd87
Merge branch 'PhasesResearchLab:master' into master
hitliaomq Jul 17, 2022
f1e4cd0
Update setup.py
hitliaomq Jul 18, 2022
b8b9309
override_symmetry_tolerance
hitliaomq Apr 14, 2023
9e717c7
Merge branch 'PhasesResearchLab:master' into master
hitliaomq Apr 16, 2023
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2 changes: 1 addition & 1 deletion dfttk/fworks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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}
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2 changes: 1 addition & 1 deletion dfttk/wflows.py
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Expand Up @@ -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
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