July Updates

Major changes:

• cctk.quasiclassical now permits generation of thermally-reasonable perturbations to molecules with defined vibrational modes (based on quantum harmonic oscillator approximation). Concomitantly, a new VibrationalMode object has been defined, which can automatically be read from freq output files (Gaussian only).
• Molecule objects can now be initiated from name or SMILES if rdkit is installed.
• molecule.volume() is much slower and much more accurate. The old qhull-based method can be requested if accuracy is unimportant.
• Symmetric atoms can now be detected from methyl, isopropyl, and tert-butyl groups using molecule.get_symmetric_atoms().
• topology.find_group() can find a group within a given molecule.

Minor changes:

• .xyz trajectories can now be read.
• cctk.Molecule.are_isomorphic() checks if two molecules have the same connectivity, which is handy.
• NMR shifts can now be read from Orca.