stko.OrcaExtractor

class stko.OrcaExtractor(output_file)[source]

Bases: object

Extracts properties from Orca 4.2 output files.

Limited to final single point energy for now.

Parameters:

output_file (Path | str) – Output file to extract properties from.

output_file

Output file to extract properties from.

output_lines

List of all lines in as strings in the output file.

total_energy

The total energy in the output_file. The energy is in units of a.u..

Examples

import stko

data = stko.OrcaExtractor(output_file)
energy = data.total_energy