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from pathlib import Path
from ase.build import molecule
from ase.io.bader import attach_charges
def test_bader():
fname = 'ACF.dat'
Path(fname).write_text("""
# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 7.0865 8.5038 9.0672 9.0852 1.3250
2 7.0865 9.9461 7.9403 0.4574 0.3159
3 7.0865 7.0615 7.9403 0.4574 0.3159
----------------------------------------------------------------
NUMBER OF ELECTRONS: 9.99999
""")
atoms = molecule('H2O')
atoms.set_cell([7.5, 9, 9])
atoms.center()
attach_charges(atoms)
attach_charges(atoms, fname)
for atom in atoms:
print('Atom', atom.symbol, 'Bader charge', atom.charge)
# O is negatively charged
assert(atoms[0].charge < -1 and atoms[0].charge > -2)
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