orca/spout format

orca/spout format#

Aliases#

orca/spout

Implementation: ORCASPOutFormat

Overview#

ORCA single-point energy and gradient output.

ORCA is an ab initio quantum chemistry program package for molecular calculations.

The reader creates one nonperiodic dpdata.LabeledSystem frame containing atomic coordinates, the total energy, and forces converted from the Cartesian gradient. Both energy and gradient sections must be present in the text output.

Quick examples#

The examples use the preferred alias orca/spout; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="orca/spout")

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['orca/spout'] = None, **kwargs) → dpdata.system.LabeledSystem

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

Read from ORCA single point energy output.

Parameters:

file_nameFileType: file name
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem: converted system