Qmflows

New
* Revert the `qmflows.packages.registry` deprecation
* Add formal python 3.11 support
* General CI clean up

Changed
* Changed the default CP2K executable extension from .popt to .ssmp

New
* Add the MO index and occupation numbers to the CP2K orbital output.

Changed
* Explicitly raise when the line with the number of orbitals doesn't have any actual orbitals.

Fixed
* Fixed various bugs related to the parsing of unrestricted orbitals.

New
* Add support for parsing CP2K basis sets consisting of multiple exponent sets.

Changed
* Removed the upper version bounds of ``noodles`` and ``pyparsing``.
* Remove MO padding when the requested MO range in CP2K is larger than the number of available MOs.
* Restructured the layout of the QMFlows' submodules; the old layout has been deprecated.
* The nested sub-modules ``qmflows.packages``, ``.parsers`` and ``.templates``
have been flatened somewhat.
* Removal of the ``qmflows.settings`` module; the `Settings` class should
be imported from the main ``qmflows`` namespace.
* Renaming the ``qmflows.parsers.cp2k.cp2KBasisParser`` function to ``cp2k_basis_parser``.
* Removal of the ``registry``, ``load_properties``, ``SerMolecule`` and ``SerSettings``
functions from the `qmflows.packages` namespace.
* Moving the ``example_freqs``, ``example_H2O2_TS``, ``example_generic_constraints`` and
``example_partial_geometry_opt`` functions from ``qmflows`` to the ``qmflows.examples`` namespace.

Fix
* Do not extract the CP2K version via ``cp2k.popt --version``, read it directly from the .out file.

Changed
* Reworked the CP2K basis set parser; allow it to return aliases of basis set names.

New
* Introduced a new template for frequency analyses with CP2K (278).
* Allow ``dir()`` to work on result-based generic properties.
* Added the ``basis`` and ``potential`` generic keywords to CP2K.

New
* Add support for reading CP2K MOs from unrestricted calculations.
* Add support for reading CP2K >=8.2 MOs.
* Add a template for (CP2K) cell optimizations: ``qmflows.cell_opt``.
* Add a generic keyword for the CP2K GAL19 non-bonded forcefield.
* Add 6 new generic properties to ``qmflows.cp2k`` and ``qmflows.cp2k_mm`` outputs:
* ``volume``
* ``forces``
* ``coordinates``
* ``temperature``
* ``lattice``
* ``pressure``

Changed
* Make ``qmflows.Package`` instance more compatible with builtin functions.
* Remove the unused ``__block_replace`` functionality.
* Remove the cell parameters from the ``qmflows.cp2k_mm`` templates.
* Remove the 2-digit restriction from CP2K cell parameters.
* Check for duplicate keys when parsing .yaml inputs.
* QMFlows templates are now always copied when getting them (requires Python >= 3.7).
* Make RDKit an optional dependency (requires Python >= 3.7).

Fix
* Fix the ``ResultWrapper`` parameters being ordered incorrectly.
* Fix ``qmflows.cp2m_mm`` ignoring the ``executable`` key.
* Fix ``qmflows.InitRestart`` failing on consecutive calls.
* Fix ``qmflows.CP2KMM_Result`` not inheriting from ``qmflows.CP2K_Result``.
* Remove usage of the CP2K ``USE_ELEMENT_AS_KIND`` keyword.