Python bindings to the Yaehmop package.
Requires:
- Python 3
- Cython
- Yaehmop installed (including latest lib & headers)
With these in place, installation should just be python setup.py install
Usage looks like:
import yaehmop
# Can get atomic data from anywhere, such as MDAnalysis
u = mda.Universe(..., ...)
atomic_positions = u.atoms.positions
atomic_names = u.atoms.names
# Currently only return Hamiltonian and overlap matrices
# Hacking required for other data, but not impossible...
H, S = yaehmop.run_bind(atomic_positions, atomic_names, charge=0.0)