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uf3.data.io.parse_trajectory
uf3.data.io.parse_with_subsampling
uf3.data.io.prepare_dataframe_from_lists
uf3.data.io.read_database
uf3.data.io.read_vasp_pressure
uf3.data.io.resolve_name_conflict
uf3.data.io.update_dataframe_from_geometries
uf3.data.io.update_geometries_from_calc
uf3.data.io.update_geometries_from_dataframe
uf3.data.io.DataCoordinator
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uf3.regression
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uf3.data.io.update_geometries_from_dataframe
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uf3.data.io.update_geometries_from_dataframe
¶
update_geometries_from_dataframe
(
df
:
pandas.core.frame.DataFrame
,
scalar_keys
:
List
[
str
]
=
()
,
array_keys
:
List
[
str
]
=
()
,
atoms_key
:
str
=
'geometry'
,
inplace
:
bool
=
True
)
→
List
[
ase.atoms.Atoms
]
[source]
¶
Intermediate function for object-dataframe consistency