WIP: Pymolcas library
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:
- The driver file does not have to reside in the same directory as the used backend (emil parser etc.) files.
- It allows to more obviously differentiate between the user exposed functionality and the rest.
- 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:
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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?
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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:
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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.
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Using pyinstaller this packing can be automatized. Did you stumble over it before and had a reason to not use it?
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