psi4/out format

Contents

psi4/out format#

Class: PSI4OutFormat

Psi4 output.

Note that both the energy and the gradient should be printed into the output file.

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['psi4/out'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_psi4_out(file_name: 'FileType') → dpdata.system.LabeledSystem

Read from Psi4 output.

Parameters:

file_nameFileType: file name

Returns:

LabeledSystem: converted system