Nano-cat

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* COSMO-RS calculations now allow for COSMO-surface construction
at the DFT level.

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* Introduction of the CAT.Database class.
* Central object of CAT has been changed into a dataframe of
molecules rather than lists molecules.
* Updated a number of tests.

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* Changed qmflows template import syntax (see: https://github.com/SCM-NV/qmflows/pull/132).
* Changed yaml loader.

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* Further (minor) updates and bug fixes to the database interaction.
* Overhaul of the bond dissociation energy (BDE) module.
* Job settings are now stored in the database.

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* Finalized the implementation an acitvation strain workflow with custom MATCH-based forcefields.

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* Massive overhaul of the CAT database interaction.
* Moved functions related to functiona group recognizition to
CAT.attachment.ligand_anchoring.py.
* Multiple minor bug fixes.


[Unreleased]
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* Empty Python project directory structure.


.. _AssertionLib: https://github.com/nlesc-nano/AssertionLib
.. _CAT: https://github.com/nlesc-nano/CAT
.. _CAT.Database: https://cat.readthedocs.io/en/latest/7_database.html
.. _CP2K: https://www.cp2k.org/
.. _data-CAT: https://github.com/nlesc-nano/data-CAT/
.. _Database: https://cat.readthedocs.io/en/latest/7_database.html#class-api
.. _PLAMS: https://github.com/SCM-NV/PLAMS
.. _MATCH: http://brooks.chem.lsa.umich.edu/index.php?page=match&subdir=articles/resources/software
.. _MongoDB: https://www.mongodb.com/
.. _nano-CAT: https://github.com/nlesc-nano/nano-CAT/
.. _Schema: https://github.com/keleshev/schema
.. _SMILES: https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system