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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.
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 GaussSum.py 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)
log.logger.setLevel(logging.ERROR)
data = log.parse(filename)
ET(None, sys.stdout, data, filename, start, end, numpts, fwhm, True,
False)
os.rename(gaussdir(filename), filename.split(".")[0] +"_gs")