pyqmmm.qm.extract_gibbs_free_energies

Module Contents

Functions

get_directories()	Get a sorted list of directories in the current working directory.
parse_orca_out(file_path)	Extract the last instances of 'Final Gibbs free energy' and 'G-E(el)' from a file.
extract()	Main function to extract Gibbs free energies and corrections from ORCA output files.
write_to_csv(output_file, data)	Write energy data to a CSV file.

pyqmmm.qm.extract_gibbs_free_energies.get_directories()

Get a sorted list of directories in the current working directory.

pyqmmm.qm.extract_gibbs_free_energies.parse_orca_out(file_path)

Extract the last instances of ‘Final Gibbs free energy’ and ‘G-E(el)’ from a file.

pyqmmm.qm.extract_gibbs_free_energies.extract()

Main function to extract Gibbs free energies and corrections from ORCA output files.

pyqmmm.qm.extract_gibbs_free_energies.write_to_csv(output_file, data)

Write energy data to a CSV file.