A module, coordgaus, to extract the optimized
coordinates from a (gaus) .log output file. The
XFile , GaInpFile, and SupInfFile print out these coordinates into
.xyz, .com, and .txt files, respectively.
Examples:
i) .xyz file.
file_xyz = XFile(file, WORKDIR_PATH=WORKDIR)
file_xyz.get_xyz()
ii) .com input file.
new_file_2 = GaInpFile(file, WORKDIR_PATH=WORKDIR)
new_file_2.get_gainp()
iii) .txt file.
file_si = SupInfFile(file, WORKDIR_PATH=WORKDIR)
file_si.get_si()
An already-to-use script, ext_coord_example_script.py is provided.
From ext_coord_example_script.py -h:
usage: ext_coord_example_script.py [-h] [-f file_type] working_directory
Get coordinates from Gaussian .log and return them in .xyz, .com,
and/or LaTeX-type format using the `coordgaus` library.
positional arguments:
working_directory The path where the files are.
optional arguments:
-h, --help show this help message and exit
-f file_type The type of file to be parsed, e.g., .log