qcscine/puffin: Release 2.1.0

Changes:

• Job that tries to find a new reaction with active involvement of solvent molecules with the help of QM/MM.
• Hamiltonian generation for Huzinaga-type DFT embedding (including QM/MM support).
• DFTB+ is available as a program
• The scine_dissociation_cut has a new setting (additional_nt_run_dissociation_energy_limit) that lets one set a dissociation energy limit below which every dissociation that cannot be confirmed to be a barrierless reaction is additionally searched for a transition state by an associative NT2 reaction search protocol started from a reactive complex assembled from the dissociated fragments.
• Allow different settings for the IRC sanity check in our scine_react jobs.
• Add a Swoose helper to combine SFAM parameters and determine sphere-based QM regions for non-covalently bound systems.
• The rms_kinetic_modeling job now accepts a list of booleans reversible_reactions in its settings to signal which reactions are reversible. If not given, all reactions are assumed to be reversible.
• Parameters are not analyzed for their sensitivity indices during kinetic modeling if their uncertainty is zero.
• Allows jobs to require additional programs based on the given settings.
• Atomic charges and atom types can be forwarded to Swoose for QM/MM calculations.
• Partial energies and partial gradients are now stored if available after running a scine_single_point job.
• The energy criterion for saving weakly interacting complexes in scine_react_complex jobs is now a setting.
• Removed versioneer