frenio/orca2csv

A collection of python scripts that extract data from Orca (a quantum chemistry program package) output files and write the data into a csv file. The python scripts are meant to help chemists extract and analyze computational data that is relevant to them.

orca2csv

A collection of python scripts that extract data from Orca output files and write the data into a csv file. The python scripts are meant to help chemists extract and analyze computational data that is relevant to them.

thermodata_orca2csv.py

Extracts the description, method, basis set, charge, multiplicity, electronic energy, zero point energy, U, H, S, G, and the Orca version from an Orca output file and writes the information into a csv file. The script also checks whether a calculation yielded a minimum structure or not.

Use as follows:

$ python thermodata_orca2csv.py filename.out path_to_directory temperature

The script looks for all files with the name filename.out in path_to_directory, extracts the data that was calculated at temperature (in K), and creates a csv file that contains the extracted data. One row for each file. If temperature is not specified, the script uses 298.15 K which is Orca's default temperature.

The way I use Orca, output files always have the same name. That way this script allows me to extract the thermochemistry data of all output files in a given directory.