maserasgroup-repo / pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Home Page:https://maserasgroup-repo.github.io/pyssian/

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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()