Commit 3038a239 authored by Ben Comer's avatar Ben Comer Committed by Eric Hermes

Psi4 fix

parent d110d12c
......@@ -130,6 +130,7 @@ class Psi4(Calculator):
elif self.parameters['multiplicity'] is not None:
result += '0 {}\n'.format(self.parameters['multiplicity'])
result += 'no_reorient'
if not os.path.isdir(self.directory):
os.mkdir(self.directory)
......
......@@ -9,13 +9,15 @@ from ase.calculators.psi4 import Psi4
def main():
atoms = molecule('H2O')
atoms.rotate(30, 'x')
calc = Psi4(basis='3-21G')
atoms.set_calculator(calc)
# Calculate forces ahead of time, compare against finite difference after
# checking the psi4-calc.dat file
atoms.get_forces()
assert_allclose(atoms.get_potential_energy(), -2056.785854116349,
assert_allclose(atoms.get_potential_energy(), -2056.785854116688,
rtol=1e-4, atol=1e-4)
# Test the reader
......
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