convert_xyz_to_structure#
- autoplex.fitting.common.utils.convert_xyz_to_structure(atoms_list, include_forces=True, include_stresses=True, ref_energy_name='REF_energy', ref_force_name='REF_forces', ref_virial_name='REF_virial')[source]#
Convert extxyz to pymatgen Structure format.
- Parameters:
atoms_list (list) – list of atoms to be converted.
include_forces (bool) – will include forces with the Structure object.
include_stresses (bool) – will include stresses with the Structure object.
ref_energy_name (str, optional) – Reference energy name.
ref_force_name (str, optional) – Reference force name.
ref_virial_name (str, optional) – Reference virial name.
- Return type:
tuple(pymatgen Structure object, energies, forces, stresses)