v4.0

First release of Q2MM under maintenance and development by @mmfarrugia

Release Notes are brief due to a history of unreleased changes prior to new stewardship and the anticipation of a new release within the next couple of months.

Summarized Changes:

• integration of the FUERZA or seminario method from Seminario, J.M. (1996), Calculation of intramolecular force fields from second-derivative tensors. Int. J. Quantum Chem., 60: 1271-1277. https://doi.org/10.1002/(SICI)1097-461X(1996)60:7<1271::AID-QUA8>3.0.CO;2-W as a script seminario.py which will estimate initial force constants for bonds and angles.
• Various bug fixes from the Issues page as well as internal emails
• Updated python package compatibility

Used for publication

Substructure Name Selection (#42)

Since the argparse argument was already present without any use, I added
in logic to gather data based off of the users preference with the default
being 'OPT'. This is useful if you want to gather data from a particular
substructure that you are not parameterizing.