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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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Additional Geometry formats for Gaussian Input Files

rperezsoto opened this issue · comments

commented

When reading a Gaussian Input File it always assumes that the geometry is in the format:
Sym x y z
Sym x y z

So it does not support inputs with frozen atoms such as:
Sym -1 x y z
Sym 0 x y z

What should be the default behavior when parsing a Gaussian Input File, store the raw geometry or transform it to a Geometry object ? I think that the raw text should be the default and in the event of conversion to a Geometry object it should be carried out by the Geometry class. An option would be to include an extra flag to enforce conversion to Geometry object.