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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Feb 5, 2024
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Showing 11 changed files with 14 additions and 11 deletions.
2 changes: 1 addition & 1 deletion pyresponse/properties/magnetic.py
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from pyresponse.core import Program
from pyresponse.cphf import CPHF
from pyresponse.interfaces.pyscf.helpers import calculate_origin_pyscf
from pyresponse.molecular_property import ResponseProperty
from pyresponse.operators import Operator
from pyresponse.interfaces.pyscf.helpers import calculate_origin_pyscf


class Magnetizability(ResponseProperty):
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_ecd.py
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from pyresponse import solvers, td, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import ecd
from pyresponse.interfaces.pyscf import molecules
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import ecd

BC2H4_cation_HF_STO3G_RPA_singlet_nwchem = {
"etenergies": [
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_geometric_hessian.py
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from pyresponse.core import AO2MOTransformationType, Hamiltonian, Program, Spin
from pyresponse.cphf import CPHF
from pyresponse.data import REFDIR
from pyresponse.operators import Operator
from pyresponse.interfaces.psi4 import molecules
from pyresponse.interfaces.psi4.utils import (
mocoeffs_from_psi4wfn,
moenergies_from_psi4wfn,
occupations_from_psi4wfn,
)
from pyresponse.operators import Operator
from pyresponse.solvers import ExactInv

np.set_printoptions(precision=8, linewidth=200, suppress=True)
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_magnetic.py
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from pyresponse import cphf, solvers, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import magnetic
from pyresponse.interfaces.pyscf import molecules
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import magnetic

# These were generated using DALTON.
ref_magnetizability_rhf = np.array(
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_optrot.py
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from pyresponse import cphf, solvers, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import optrot
from pyresponse.interfaces.pyscf import molecules
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import optrot

BC2H4_cation_HF_STO3G_RPA_singlet_nwchem = {
# from minimal
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_quadratic.py
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from pyresponse import cphf, solvers, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import electric
from pyresponse.interfaces.pyscf.molecules import molecule_water_sto3g_angstrom
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import electric


def test_first_hyperpolarizability_static_rhf_wigner_explicit():
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2 changes: 1 addition & 1 deletion pyresponse/tests/properties/test_quadratic_psi4numpy.py
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from pyresponse import cphf, solvers, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import electric
from pyresponse.interfaces.pyscf.molecules import (
molecule_physicists_water_augccpvdz,
molecule_physicists_water_sto3g,
)
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import electric


def test_first_hyperpolarizability_shg_rhf_wigner_explicit_psi4numpy_pyscf_small():
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5 changes: 4 additions & 1 deletion pyresponse/tests/psi4/test_integrals_psi4.py
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import psi4

from pyresponse.interfaces.psi4 import integrals, molecules
from pyresponse.interfaces.psi4.utils import mocoeffs_from_psi4wfn, occupations_from_psi4wfn
from pyresponse.interfaces.psi4.utils import (
mocoeffs_from_psi4wfn,
occupations_from_psi4wfn,
)


def test_integrals_psi4():
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2 changes: 1 addition & 1 deletion pyresponse/tests/test_final_result.py
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from pyresponse import cphf, operators, solvers, utils
from pyresponse.core import AO2MOTransformationType, Hamiltonian, Program, Spin
from pyresponse.data import REFDIR
from pyresponse.properties import electric
from pyresponse.interfaces.pyscf import molecules
from pyresponse.properties import electric
from pyresponse.tests.test_runners import (
run_as_many_tests_as_possible_rhf_disk,
run_as_many_tests_as_possible_uhf_disk,
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2 changes: 1 addition & 1 deletion pyresponse/tests/test_runners.py
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from typing import Union

from pyresponse import utils
from pyresponse.interfaces.dalton.utils import dalton_label_to_operator
from pyresponse.data import REFDIR
from pyresponse.interfaces.dalton.utils import dalton_label_to_operator
from pyresponse.operators import Operator
from pyresponse.tests.test_calculators import calculate_disk_rhf

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2 changes: 1 addition & 1 deletion pyresponse/tests/test_solvers.py
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from pyresponse import cphf, solvers, utils
from pyresponse.core import Hamiltonian, Program, Spin
from pyresponse.properties import electric, magnetic
from pyresponse.interfaces.psi4 import integrals
from pyresponse.interfaces.psi4 import molecules as molecules_psi4
from pyresponse.interfaces.psi4.utils import (
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)
from pyresponse.interfaces.pyscf import molecules as molecules_pyscf
from pyresponse.interfaces.pyscf.utils import occupations_from_pyscf_mol
from pyresponse.properties import electric, magnetic


def test_inversion() -> None:
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