Psience
The main package for working with core coordinate/molecule/wavefunction stuff.
Provides base classes and common/shared interfaces as well as a number of domain-specific applications.
The packages exposed include: Molecools, a handler for molecules (or really systems of atoms) with a
rich set of query-able properties; DVR, a package for arbitrary dimensional discrete variable representations
with the ability to generalize easily with full kinetic couplings; and VPT2, a misleadingly named package that
implements arbitrary order perturbation theory with flexible coordinate choice.
There are also a number of helper packages implementing things like a wavefunction interface, basis set representations,
and spectrum handling.