qcscine/chemoton: Release 3.1.0

Abstract

Changes: Add SteeringWheel infrastructure for actively steering explorations. Add ThermoAggregateHousekeeping gear which allows sorting of structures with a frequency check. AtomPairFunctionalGroupFilter for specifying pairs of functional groups that are allowed to react. CentralSiteFilter to focus explorations on certain elements, suited well for homogeneous catalysis. New ElementaryStepGear to focus explorations on certain structures. New ReactiveSiteFilter based on substructures provided in .xyz or .mol files. The KineticModelingGear is now able to setup jobs for the puffin interface of the ReactionMechanismSimulator. Queries and utility functions related only to the database are moved to the scine_database package. The functionality here is deprecated and the unittests are removed. Update address in license