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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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solvent is not properly assigned in GaussianInFile objects

rperezsoto opened this issue · comments

commented

When the solvent is stripped the solvent is not properly set.
The following snippet shows the error.

from pyssian import GaussianInFile
GIF=GaussianInFile('dummy.gjf')
print(f'solvent="{GIF.solvent}"') 
print(GIF.commandline)
GIF.solvent='water'
print(f'solvent="{GIF.solvent}"')
print(GIF.commandline)