buckyball



In [ ]:
%pylab inline
import buckyball as bb
from buckyball import units as u

In [ ]:
bucky = bb.read('data/buckyball.pdb')
bucky.draw()

In [ ]:
bucky.set_energy_model(bb.models.RHF(basis='sto-3g'))
properties = bucky.calculate(requests=['forces'])
bucky.write('data/bucky.pkl.bz2')

In [ ]:
bucky = bb.read('data/bucky.pkl.bz2')

In [ ]:
bucky.draw_orbitals()

In [ ]: