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#   you may not use this file except in compliance with the License.
#   You may obtain a copy of the License at
#
#       http://www.apache.org/licenses/LICENSE-2.0
#
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#   distributed under the License is distributed on an "AS IS" BASIS,
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#   See the License for the specific language governing permissions and
#   limitations under the License.

"""Tests many modules to call pyscf functions."""
from __future__ import absolute_import

import numpy
import unittest

from openfermion.hamiltonians import MolecularData
from openfermionpyscf import run_pyscf
from openfermionpyscf import PyscfMolecularData


class RunPyscfTest(unittest.TestCase):

    def setUp(self):
        geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
        basis = '6-31g'
        multiplicity = 1
        charge = 0
        self.molecule = MolecularData(geometry,
                                      basis,
                                      multiplicity,
                                      charge)

    def test_run_pyscf(self):
        new_mole = run_pyscf(self.molecule,
                             run_scf=True,
                             run_mp2=True,
                             run_cisd=True,
                             run_ccsd=True,
                             run_fci=True,
                             verbose=1)
        self.assertTrue(isinstance(new_mole, PyscfMolecularData))

