I've moved the transformations into classes and their own file. This also require me to change the preparation of Solute class; basically one needs to pass along the expected transformations (as a list) for ground state and excited state molecules. There are unfinished business in the Transformation.py such as rotation and vibrational modes.
I've moved the transformations into classes and their own file. This also require me to change the preparation of Solute class; basically one needs to pass along the expected transformations (as a list) for ground state and excited state molecules. There are unfinished business in the Transformation.py such as rotation and vibrational modes.