notebook.community

Edit and run



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%pylab inline
import buckyball as bb
from buckyball import units as u



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bucky = bb.read('data/buckyball.pdb')
bucky.draw()



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



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bucky = bb.read('data/bucky.pkl.bz2')



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bucky.draw_orbitals()



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