pyqmmm.qm.extract_electronic_energies

Functions

extract()	Main function to extract electronic energies from ORCA output files.
get_directories()	Get a sorted list of directories in the current working directory.
parse_final_energy(file_path)	Extract the last 'FINAL SINGLE POINT ENERGY' from the specified file.
write_to_csv(output_file, data)	Write energy data to a CSV file.