PyORCA.orca_interface reference

pyorca.run_orca(input_path: str) → OrcaCommandResult

Runs ORCA calculation with the specified input file.

The input file is copied into runtime/ directory, where will be also all intermediate results from ORCA.

The final output file is saved in the same directory as input file, but with .out extension.

class pyorca.orca_interface.orca_interface.OrcaCommandResult(status_code: int, status_message: str, output_file: str, runtime_dir: str, basename: str)

basename: str: Name of the calculation, without .inp extension

output_file: str: Path to the ORCA output file

runtime_dir: str: Path to the runtime directory, where all ORCA intermediate files are saved

status_code: int: Status code that ORCA returned

status_message: str: Status message from ORCA