Commit 3d52c85c authored by Eric Hermes's avatar Eric Hermes

Merge branch 'psi4_fix' into 'master'

Psi4 fix

See merge request ase/ase!1546
parents d110d12c 3038a239
Pipeline #100995263 passed with stages
in 7 minutes and 13 seconds
...@@ -130,6 +130,7 @@ class Psi4(Calculator): ...@@ -130,6 +130,7 @@ class Psi4(Calculator):
elif self.parameters['multiplicity'] is not None: elif self.parameters['multiplicity'] is not None:
result += '0 {}\n'.format(self.parameters['multiplicity']) result += '0 {}\n'.format(self.parameters['multiplicity'])
result += 'no_reorient'
if not os.path.isdir(self.directory): if not os.path.isdir(self.directory):
os.mkdir(self.directory) os.mkdir(self.directory)
......
...@@ -9,13 +9,15 @@ from ase.calculators.psi4 import Psi4 ...@@ -9,13 +9,15 @@ from ase.calculators.psi4 import Psi4
def main(): def main():
atoms = molecule('H2O') atoms = molecule('H2O')
atoms.rotate(30, 'x')
calc = Psi4(basis='3-21G') calc = Psi4(basis='3-21G')
atoms.set_calculator(calc) atoms.set_calculator(calc)
# Calculate forces ahead of time, compare against finite difference after # Calculate forces ahead of time, compare against finite difference after
# checking the psi4-calc.dat file # checking the psi4-calc.dat file
atoms.get_forces() 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) rtol=1e-4, atol=1e-4)
# Test the reader # Test the reader
......
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