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.

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

Add tests for GaussianInFiles

rperezsoto opened this issue 3 years ago · comments

Raúl Pérez-Soto commented 3 years ago

Currently the GaussianInFile class has no unittests and that resulted in some undetected bugs in the first release #4 and #6