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WIP: Pymolcas library

Oskar Weser requested to merge mcocdawc/OpenMolcas:pymolcas_library into dev/Jellby

I converted the backend of your pymolcas driver into a module with setup script etc. This implies, that the installation of pyparsing (and perhaps other dependencies in the future) is done automatically if pip install . is called in the directory where setup.py resides.

I think there are several advantages:

  1. The driver file does not have to reside in the same directory as the used backend (emil parser etc.) files.
  2. It allows to more obviously differentiate between the user exposed functionality and the rest.
  3. It separates the driver script from the interface to the individual MOLCAS modules and makes it easier to write a direct interface from a scripting language.

At the moment this is WIP for two reasons:

  1. I have nearly no experience in writing cmake code. So I don't really know the canonical way of starting pip from cmake. Do you have an opinion on this?

  2. Packing the driver script and its required modules into a single file is now a bit harder because the module files can reside somewhere else. There are now two possibilities:

    1. After importing the modules the content can be inspected at runtime, wherever the files reside, and your in house solution of packing can be applied.

    2. Using pyinstaller this packing can be automatized. Did you stumble over it before and had a reason to not use it?

Edited by Oskar Weser

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