Processed

Processed#

aleimi.processed.main(SubDirs: bool = True, engine: str = 'psi4', xyz_out: bool = False) → dict[source]#

Process the output of the QM calculations generated through aleimi.extractor.main(). This function is quiet limited for now, Only useful for psi4 engine.

Parameters:

  • SubDirs (bool, optional) – Should be True if aleimi.extractor.main() was used with mkdir = True, by default True

  • engine (str, optional) – psi4, gaussian or orca. It depends on the engine defined on aleimi.extractor.main() was used with engine keyword, by default ‘psi4’

  • xyz_out (bool, optional) – If True, it will write the xyz coordinates of the conformer with the lowest energy, by default False

Returns:

conf_name: 3D_coordinates

Return type:

dict

Raises:

FileNotFoundError – If there is not .out files

aleimi.processed.psi4_out_read(out: str)[source]#
Parameters:

out (str) – psi4 put file name.

Return type:

check_end, check_freq, Electronic energy, Gibbs free energy, exyz, xyz2RMSD_H.

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