Ultra-Fast Forcefields
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uf3.data
uf3.data.composition
uf3.data.geometry
uf3.data.io
uf3.data.io.analyze_hdf_tables
uf3.data.io.atoms_from_df
uf3.data.io.cache_data
uf3.data.io.concat_dataframes
uf3.data.io.dataframe_batch_loader
uf3.data.io.df_from_tsv_text
uf3.data.io.identify_paths
uf3.data.io.parse_lammps_dump
uf3.data.io.parse_lammps_log
uf3.data.io.parse_lammps_outputs
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
uf3.forcefield
uf3.regression
uf3.representation
uf3.util
Ultra-Fast Forcefields
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uf3.data.io.update_geometries_from_calc
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uf3.data.io.update_geometries_from_calc
¶
update_geometries_from_calc
(
geometries
:
List
[
ase.atoms.Atoms
]
,
energy_key
:
str
=
'energy'
,
force_key
:
str
=
'force'
)
→
List
[
ase.atoms.Atoms
]
[source]
¶
Query attached calculators for energy and forces.