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: str, fmt: Literal['orca/spout'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_orca_spout(file_name: str) dpdata.system.LabeledSystem
Read from ORCA single point energy output.
- Parameters:
- file_namestr
file name
- Returns:
- LabeledSystem
converted system