Chapter 8. How can I automate spectra generation for multiple files? [Advanced]

Table of Contents

Generate UV-Vis spectra for multiple files

If you have a large number of log files, you may find it slow to use GaussSum to generate spectra for each file one-by-one. In order to speed things up, it is possible to write a Python script to automate this process. The following sections give example Python scripts that you could use. You should try to understand these before adapting them for your own purposes.

Generate UV-Vis spectra for multiple files

This example script generates a UV-Vis spectrum for each ".out" file in the current directory. Before running, you should set the PYTHONPATH to the directory containing and make sure that there is no existing GaussSum output folder present.

import os
import sys
import glob
import logging

from gausssum.electrontrans import ET
from gausssum.cclib.parser import ccopen

ver = "3.0"
def gaussdir(filename):
    return os.path.join(os.path.dirname(filename), "gausssum%s" % ver)

if __name__ == "__main__":
    start, end = 200, 500
    numpts, fwhm = 500, 3000

    filenames = glob.glob("*.out")
    for filename in filenames:
        log = ccopen(filename)
        data = log.parse(filename)

        ET(None, sys.stdout, data, filename, start, end, numpts, fwhm, True,
        os.rename(gaussdir(filename), filename.split(".")[0] +"_gs")