orca/spout format

Contents

orca/spout format#

Class: ORCASPOutFormat

ORCA single point energy 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['orca/spout'] = None) → dpdata.system.LabeledSystem

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

Read from ORCA single point energy output.

Parameters:

file_nameFileType: file name

Returns:

LabeledSystem: converted system