Nano-cat

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* Added the ``qd.dissociate.qd_opt`` keyword.
* Fix thermochemical properties not properly being set to ``nan`` for crashed jobs.

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* Allow ``core.allignment: "surface"`` for cores with <4 anchor atoms.
* Allow QMFlows-style keywords to be parsed by the BDE workflow.
* Fix the ``qd.dissociate.core_atom`` and `lig_count` keys not being optional.
* Added the ``qd.dissociate.xyn_pre_opt`` keyword.

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* Added the option to specify dummy atoms as anchor group.
* Added the option to specify the format type of anchor groups (SMILES, SMARTS, *etc.*).
* Fixed an issue wherein anchor-group-parsing could fail for mono-atomic anchors.
* Added ``packaging`` and ``rdkit-pypi`` as dependencies;
manually installing ``rdkit`` via conda is no longer necessary.

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* Added the option to manually specify angle offsets the ligand vectors.
* Added the option to manually specify dihedral angle the ligand vectors.
* Added the option to invert the core vectors.
* Added the various ligand anchor parsing options to its core-based counterpart.
* Deprecated usage of ``Molecule.get_formula`` in favor of a PLAMS <=1.5.1-based backport.
* Fixed CAT modifiying global ``logging`` settings.

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* Add more advanced anchor-parsing options.
* Update for AMS 2021.
* Fixed various issues.

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* Changed the default ``optional.core.allignment`` option from ``"sphere"`` to ``"surface"``.