Error when reading the command line
rperezsoto opened this issue · comments
When the Gaussian Input File has an empty space between the link0 section ('%') and the command line ('#') the class fails to read the file. However, it is a valid input file for gaussian, so the reading needs to take that into account
Code to reproduce:
txt = """
%nprocshared=1#p b3lyp 6-31g(d)
0 2
H 0.00 0.00 0.00 \n\n
"""
with open('tmp.com','w') as F:
\tF.write(txt)from pyssian.gaussianclasses import GaussianInFile
with GaussianInFile('tmp.com') as GIF:
\tGIF.read()