`pyqmmm.qm.extract_electronic_energies`¶

Module Contents¶

`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.
`extract`()	Main function to extract electronic energies from ORCA output files.
`write_to_csv`(output_file, data)	Write energy data to a CSV file.

pyqmmm.qm.extract_electronic_energies.get_directories()[source]¶: Get a sorted list of directories in the current working directory.

pyqmmm.qm.extract_electronic_energies.parse_final_energy(file_path)[source]¶: Extract the last ‘FINAL SINGLE POINT ENERGY’ from the specified file.

pyqmmm.qm.extract_electronic_energies.extract()[source]¶: Main function to extract electronic energies from ORCA output files.

pyqmmm.qm.extract_electronic_energies.write_to_csv(output_file, data)[source]¶: Write energy data to a CSV file.