code:
cif = CifParser('/home/konstantinov/MagneticsMaterials/databases/structure_base/datacif/1003SrCo2Fe16O27.cif')
cif.parse_structures(check_occu = False)
And i want read all data from cif. I'm just wanna get some information. how can I do this.
{
"name": "NotImplementedError",
"message": "Disordered magnetic structures not currently supported.",
"stack": "---------------------------------------------------------------------------
NotImplementedError Traceback (most recent call last)
Cell In[19], line 1
----> 1 cif.parse_structures(check_occu = False)
File /opt/anaconda3/envs/chemprop/lib/python3.10/site-packages/pymatgen/io/cif.py:1313, in CifParser.parse_structures(self, primitive, symmetrized, check_occu, on_error)
1311 for idx, data in enumerate(self._cif.data.values()):
1312 try:
-> 1313 if struct := self._get_structure(data, primitive, symmetrized, check_occu=check_occu):
1314 structures.append(struct)
1316 except (KeyError, ValueError) as exc:
File /opt/anaconda3/envs/chemprop/lib/python3.10/site-packages/pymatgen/io/cif.py:1136, in CifParser._get_structure(self, data, primitive, symmetrized, check_occu, min_thickness)
1129 for val in coord_to_magmoms.values():
1130 if val is None:
1131 # Proposed solution to this is to instead store magnetic
1132 # moments as Species 'spin' property, instead of site
1133 # property, but this introduces ambiguities for end user
1134 # (such as unintended use of spin and Species will have
1135 # fictitious oxidation state).
-> 1136 raise NotImplementedError("Disordered magnetic structures not currently supported.")
1138 if coord_to_species.items():
1139 for idx, (comp, group) in enumerate(
1140 groupby(
1141 sorted(coord_to_species.items(), key=lambda x: x[1]),
1142 key=lambda x: x[1],
1143 )
1144 ):
NotImplementedError: Disordered magnetic structures not currently supported."
}
code:
cif = CifParser('/home/konstantinov/MagneticsMaterials/databases/structure_base/datacif/1003SrCo2Fe16O27.cif')
cif.parse_structures(check_occu = False)
And i want read all data from cif. I'm just wanna get some information. how can I do this.
{
"name": "NotImplementedError",
"message": "Disordered magnetic structures not currently supported.",
"stack": "---------------------------------------------------------------------------
NotImplementedError Traceback (most recent call last)
Cell In[19], line 1
----> 1 cif.parse_structures(check_occu = False)
File /opt/anaconda3/envs/chemprop/lib/python3.10/site-packages/pymatgen/io/cif.py:1313, in CifParser.parse_structures(self, primitive, symmetrized, check_occu, on_error)
1311 for idx, data in enumerate(self._cif.data.values()):
1312 try:
-> 1313 if struct := self._get_structure(data, primitive, symmetrized, check_occu=check_occu):
1314 structures.append(struct)
1316 except (KeyError, ValueError) as exc:
File /opt/anaconda3/envs/chemprop/lib/python3.10/site-packages/pymatgen/io/cif.py:1136, in CifParser._get_structure(self, data, primitive, symmetrized, check_occu, min_thickness)
1129 for val in coord_to_magmoms.values():
1130 if val is None:
1131 # Proposed solution to this is to instead store magnetic
1132 # moments as Species 'spin' property, instead of site
1133 # property, but this introduces ambiguities for end user
1134 # (such as unintended use of
spinand Species will have1135 # fictitious oxidation state).
-> 1136 raise NotImplementedError("Disordered magnetic structures not currently supported.")
1138 if coord_to_species.items():
1139 for idx, (comp, group) in enumerate(
1140 groupby(
1141 sorted(coord_to_species.items(), key=lambda x: x[1]),
1142 key=lambda x: x[1],
1143 )
1144 ):
NotImplementedError: Disordered magnetic structures not currently supported."
}