diff --git a/gbasis/base.py b/gbasis/base.py index 6a3ab65c..3e866a61 100644 --- a/gbasis/base.py +++ b/gbasis/base.py @@ -1,4 +1,5 @@ """Base class for arrays that depend on one or more contracted Gaussians.""" + import abc from gbasis.contractions import GeneralizedContractionShell diff --git a/gbasis/base_four_symm.py b/gbasis/base_four_symm.py index 28f375a6..6791b876 100644 --- a/gbasis/base_four_symm.py +++ b/gbasis/base_four_symm.py @@ -1,4 +1,5 @@ """Base class for arrays that depend on four contracted Gaussians.""" + import abc import itertools as it diff --git a/gbasis/base_one.py b/gbasis/base_one.py index 5da708c3..ce2202b1 100644 --- a/gbasis/base_one.py +++ b/gbasis/base_one.py @@ -1,4 +1,5 @@ """Base class for arrays that depend on one contracted Gaussian.""" + import abc from gbasis.base import BaseGaussianRelatedArray diff --git a/gbasis/base_two_asymm.py b/gbasis/base_two_asymm.py index 5d5c2e69..4ca3024e 100644 --- a/gbasis/base_two_asymm.py +++ b/gbasis/base_two_asymm.py @@ -1,4 +1,5 @@ """Base class for arrays that depend on two contracted Gaussians.""" + import abc from gbasis.base import BaseGaussianRelatedArray diff --git a/gbasis/base_two_symm.py b/gbasis/base_two_symm.py index 2358a30a..40e0cdeb 100644 --- a/gbasis/base_two_symm.py +++ b/gbasis/base_two_symm.py @@ -1,4 +1,5 @@ """Base class for arrays that depend on two contracted Gaussians.""" + import abc from gbasis.base import BaseGaussianRelatedArray diff --git a/gbasis/contractions.py b/gbasis/contractions.py index 3c1183e7..8e0aab92 100644 --- a/gbasis/contractions.py +++ b/gbasis/contractions.py @@ -1,4 +1,5 @@ """Data class for contractions of Gaussian-type primitives.""" + from numbers import Integral import numpy as np from gbasis.utils import factorial2 diff --git a/gbasis/evals/_deriv.py b/gbasis/evals/_deriv.py index c357a82b..930fb901 100644 --- a/gbasis/evals/_deriv.py +++ b/gbasis/evals/_deriv.py @@ -1,4 +1,5 @@ """Derivative of a Gaussian Contraction.""" + import numpy as np from scipy.special import comb, eval_hermite, perm @@ -129,9 +130,7 @@ def _eval_deriv_contractions(coords, orders, center, angmom_comps, alphas, prim_ # to evaluate multiple orders at the same time. Creating/finding a better function for # evaluating the hermite polynomial at different orders (in sequence) may be nice in the # future. - hermite = np.sum( - coeffs * eval_hermite(indices_herm, alphas**0.5 * nonzero_coords), axis=0 - ) + hermite = np.sum(coeffs * eval_hermite(indices_herm, alphas**0.5 * nonzero_coords), axis=0) hermite = np.prod(hermite, axis=1) # NOTE: `hermite` now has axis 0 for primitives, 1 for angular momentum vector, and axis 2 diff --git a/gbasis/evals/density.py b/gbasis/evals/density.py index c0712924..59c069d6 100644 --- a/gbasis/evals/density.py +++ b/gbasis/evals/density.py @@ -1,4 +1,5 @@ """Density Evaluation.""" + from gbasis.evals.eval import evaluate_basis from gbasis.evals.eval_deriv import evaluate_deriv_basis import numpy as np diff --git a/gbasis/evals/electrostatic_potential.py b/gbasis/evals/electrostatic_potential.py index d90dd3ca..6a555084 100644 --- a/gbasis/evals/electrostatic_potential.py +++ b/gbasis/evals/electrostatic_potential.py @@ -1,4 +1,5 @@ """Module for computing electrostatic potential integrals.""" + from gbasis.integrals.point_charge import point_charge_integral import numpy as np @@ -110,9 +111,11 @@ def electrostatic_potential( elif isinstance(coord_type, (list, tuple)): if ( sum( - cont.num_sph * cont.num_seg_cont - if j == "spherical" - else cont.num_cart * cont.num_seg_cont + ( + cont.num_sph * cont.num_seg_cont + if j == "spherical" + else cont.num_cart * cont.num_seg_cont + ) for cont, j in zip(basis, coord_type) ) != one_density_matrix.shape[0] diff --git a/gbasis/evals/eval.py b/gbasis/evals/eval.py index bd14b8d6..e3f47051 100644 --- a/gbasis/evals/eval.py +++ b/gbasis/evals/eval.py @@ -1,4 +1,5 @@ """Functions for evaluating Gaussian contractions.""" + from gbasis.base_one import BaseOneIndex from gbasis.contractions import GeneralizedContractionShell from gbasis.evals._deriv import _eval_deriv_contractions diff --git a/gbasis/evals/eval_deriv.py b/gbasis/evals/eval_deriv.py index bda118e0..901d6536 100644 --- a/gbasis/evals/eval_deriv.py +++ b/gbasis/evals/eval_deriv.py @@ -1,4 +1,5 @@ """Functions for evaluating Gaussian primitives.""" + from gbasis.base_one import BaseOneIndex from gbasis.contractions import GeneralizedContractionShell from gbasis.evals._deriv import _eval_deriv_contractions diff --git a/gbasis/evals/stress_tensor.py b/gbasis/evals/stress_tensor.py index 61c1eada..07154e0f 100644 --- a/gbasis/evals/stress_tensor.py +++ b/gbasis/evals/stress_tensor.py @@ -1,4 +1,5 @@ """Module for computing properties related to the stress tensor.""" + from gbasis.evals.density import ( evaluate_density_laplacian, evaluate_deriv_density, diff --git a/gbasis/integrals/_diff_operator_int.py b/gbasis/integrals/_diff_operator_int.py index d590d8bf..83f9a14f 100644 --- a/gbasis/integrals/_diff_operator_int.py +++ b/gbasis/integrals/_diff_operator_int.py @@ -1,4 +1,5 @@ """Integrals over differential operator involving contracted Cartesian Gaussians.""" + from gbasis.integrals._moment_int import ( _cleanup_intermediate_integrals, _compute_multipole_moment_integrals_intermediate, diff --git a/gbasis/integrals/_moment_int.py b/gbasis/integrals/_moment_int.py index 0fae05a6..a5b31a95 100644 --- a/gbasis/integrals/_moment_int.py +++ b/gbasis/integrals/_moment_int.py @@ -1,4 +1,5 @@ """Multipole moment integrals involving Contracted Cartesian Gaussians.""" + import numpy as np diff --git a/gbasis/integrals/_one_elec_int.py b/gbasis/integrals/_one_elec_int.py index 688d7d9d..7a3506a4 100644 --- a/gbasis/integrals/_one_elec_int.py +++ b/gbasis/integrals/_one_elec_int.py @@ -1,4 +1,5 @@ """One-electron integrals involving Contracted Cartesian Gaussians.""" + import numpy as np from gbasis.utils import factorial2 diff --git a/gbasis/integrals/_two_elec_int.py b/gbasis/integrals/_two_elec_int.py index 6ff2a651..49d4ab14 100644 --- a/gbasis/integrals/_two_elec_int.py +++ b/gbasis/integrals/_two_elec_int.py @@ -1,4 +1,5 @@ """Two-electron integrals involving Contracted Cartesian Gaussians.""" + import numpy as np from gbasis.utils import factorial2 diff --git a/gbasis/integrals/angular_momentum.py b/gbasis/integrals/angular_momentum.py index eb0c077c..cc0cebd4 100644 --- a/gbasis/integrals/angular_momentum.py +++ b/gbasis/integrals/angular_momentum.py @@ -1,4 +1,5 @@ """Module for evaluating the integral over the angular momentum operator.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import ( diff --git a/gbasis/integrals/electron_repulsion.py b/gbasis/integrals/electron_repulsion.py index 8daa8e1a..0718818b 100644 --- a/gbasis/integrals/electron_repulsion.py +++ b/gbasis/integrals/electron_repulsion.py @@ -1,4 +1,5 @@ """Electron-electron repulsion integral.""" + from gbasis.base_four_symm import BaseFourIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._two_elec_int import ( diff --git a/gbasis/integrals/kinetic_energy.py b/gbasis/integrals/kinetic_energy.py index ac67c263..391c9b80 100644 --- a/gbasis/integrals/kinetic_energy.py +++ b/gbasis/integrals/kinetic_energy.py @@ -1,4 +1,5 @@ """Module for evaluating the kinetic energy integral.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals diff --git a/gbasis/integrals/libcint.py b/gbasis/integrals/libcint.py index c0b5c37c..35091d0b 100644 --- a/gbasis/integrals/libcint.py +++ b/gbasis/integrals/libcint.py @@ -193,6 +193,7 @@ def from_param(cls, obj): class PairData(Structure): r"""``libcint`` ``PairData`` class.""" + _fields_ = [ ("rij", c_double * 3), ("eij", c_double), @@ -202,6 +203,7 @@ class PairData(Structure): class CINTOpt(Structure): r"""``libcint`` ``CINTOpt`` class.""" + _fields_ = [ ("index_xyz_array", POINTER(POINTER(c_int))), ("non0ctr", POINTER(POINTER(c_int))), diff --git a/gbasis/integrals/moment.py b/gbasis/integrals/moment.py index 44ec36ef..e7812559 100644 --- a/gbasis/integrals/moment.py +++ b/gbasis/integrals/moment.py @@ -1,4 +1,5 @@ """Module for computing the moments of a basis set.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._moment_int import _compute_multipole_moment_integrals diff --git a/gbasis/integrals/momentum.py b/gbasis/integrals/momentum.py index ac4b1dd9..34d1926a 100644 --- a/gbasis/integrals/momentum.py +++ b/gbasis/integrals/momentum.py @@ -1,4 +1,5 @@ """Module for evaluating the integral over the momentum operator.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals diff --git a/gbasis/integrals/nuclear_electron_attraction.py b/gbasis/integrals/nuclear_electron_attraction.py index a6d139f1..0d66bff5 100644 --- a/gbasis/integrals/nuclear_electron_attraction.py +++ b/gbasis/integrals/nuclear_electron_attraction.py @@ -1,4 +1,5 @@ """Module for computing the nuclear electron attraction.""" + from gbasis.integrals.point_charge import point_charge_integral import numpy as np diff --git a/gbasis/integrals/overlap.py b/gbasis/integrals/overlap.py index a420b4f8..c93826a3 100644 --- a/gbasis/integrals/overlap.py +++ b/gbasis/integrals/overlap.py @@ -1,4 +1,5 @@ """Functions for computing overlap of a basis set.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._moment_int import _compute_multipole_moment_integrals diff --git a/gbasis/integrals/overlap_asymm.py b/gbasis/integrals/overlap_asymm.py index bccb23b3..02042176 100644 --- a/gbasis/integrals/overlap_asymm.py +++ b/gbasis/integrals/overlap_asymm.py @@ -1,4 +1,5 @@ """Functions for computing overlap between two basis sets.""" + from gbasis.base_two_asymm import BaseTwoIndexAsymmetric from gbasis.integrals.overlap import Overlap diff --git a/gbasis/integrals/point_charge.py b/gbasis/integrals/point_charge.py index b07dd3ff..8edabfd6 100644 --- a/gbasis/integrals/point_charge.py +++ b/gbasis/integrals/point_charge.py @@ -1,4 +1,5 @@ """Module for computing point charge integrals.""" + from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._one_elec_int import _compute_one_elec_integrals diff --git a/gbasis/parsers.py b/gbasis/parsers.py index d25aca05..cc99c8f0 100644 --- a/gbasis/parsers.py +++ b/gbasis/parsers.py @@ -1,4 +1,5 @@ """Parsers for reading basis set files.""" + import re from gbasis.contractions import GeneralizedContractionShell diff --git a/gbasis/wrappers.py b/gbasis/wrappers.py index 40cd942b..7ae8332c 100644 --- a/gbasis/wrappers.py +++ b/gbasis/wrappers.py @@ -1,4 +1,5 @@ """Module for interfacing to other quantum chemistry packages.""" + from gbasis.contractions import GeneralizedContractionShell import numpy as np diff --git a/tests/test_angular_momentum.py b/tests/test_angular_momentum.py index c36a2b28..823ca69c 100644 --- a/tests/test_angular_momentum.py +++ b/tests/test_angular_momentum.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.angular_momentum.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import ( _compute_differential_operator_integrals_intermediate, diff --git a/tests/test_base.py b/tests/test_base.py index cb4d5497..47a1658e 100644 --- a/tests/test_base.py +++ b/tests/test_base.py @@ -1,4 +1,5 @@ """Test gbasis.base.BaseGuassianRelatedArray.""" + from gbasis.base import BaseGaussianRelatedArray from gbasis.contractions import GeneralizedContractionShell import numpy as np diff --git a/tests/test_base_four_symm.py b/tests/test_base_four_symm.py index 374c6155..4aa0b371 100644 --- a/tests/test_base_four_symm.py +++ b/tests/test_base_four_symm.py @@ -1,4 +1,5 @@ """Test gbasis.base_four_symmetric.""" + from gbasis.base_four_symm import BaseFourIndexSymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.spherical import generate_transformation diff --git a/tests/test_base_one.py b/tests/test_base_one.py index dd2975f1..b1cae29a 100644 --- a/tests/test_base_one.py +++ b/tests/test_base_one.py @@ -1,4 +1,5 @@ """Test gbasis.base_one.""" + from gbasis.base_one import BaseOneIndex from gbasis.contractions import GeneralizedContractionShell from gbasis.spherical import generate_transformation diff --git a/tests/test_base_two_asymm.py b/tests/test_base_two_asymm.py index 4b609c00..7bdb3cac 100644 --- a/tests/test_base_two_asymm.py +++ b/tests/test_base_two_asymm.py @@ -1,4 +1,5 @@ """Test gbasis.base_two_asymm.""" + from gbasis.base_two_asymm import BaseTwoIndexAsymmetric from gbasis.contractions import GeneralizedContractionShell from gbasis.spherical import generate_transformation diff --git a/tests/test_base_two_symm.py b/tests/test_base_two_symm.py index ac6be7a3..9a30bf91 100644 --- a/tests/test_base_two_symm.py +++ b/tests/test_base_two_symm.py @@ -1,4 +1,5 @@ """Test gbasis.base_two_symm.""" + from gbasis.base_two_asymm import BaseTwoIndexAsymmetric from gbasis.base_two_symm import BaseTwoIndexSymmetric from gbasis.contractions import GeneralizedContractionShell diff --git a/tests/test_contractions.py b/tests/test_contractions.py index 5d2448f7..de6455c2 100644 --- a/tests/test_contractions.py +++ b/tests/test_contractions.py @@ -1,4 +1,5 @@ """Test gbasis.contractions.""" + from gbasis.contractions import GeneralizedContractionShell import numpy as np import pytest diff --git a/tests/test_density.py b/tests/test_density.py index 0b12eeda..1ee99df2 100644 --- a/tests/test_density.py +++ b/tests/test_density.py @@ -1,4 +1,5 @@ """Test gbasis.evals.density.""" + from gbasis.evals.density import ( evaluate_density, evaluate_density_gradient, diff --git a/tests/test_density_direct.py b/tests/test_density_direct.py index a95397b0..78db2d4f 100644 --- a/tests/test_density_direct.py +++ b/tests/test_density_direct.py @@ -1,4 +1,5 @@ """Test gbasis.evals.density.""" + from gbasis.evals.density import ( evaluate_density, evaluate_density_gradient, diff --git a/tests/test_deriv.py b/tests/test_deriv.py index 0d725fd7..cc30647c 100644 --- a/tests/test_deriv.py +++ b/tests/test_deriv.py @@ -1,4 +1,5 @@ """Test gbasis.evals._deriv.""" + import itertools as it from gbasis.evals._deriv import _eval_deriv_contractions diff --git a/tests/test_diff_operator_int.py b/tests/test_diff_operator_int.py index c5a40c56..cb08f70b 100644 --- a/tests/test_diff_operator_int.py +++ b/tests/test_diff_operator_int.py @@ -1,4 +1,5 @@ """Test gbasis.integrals._diff_operator_int.""" + import itertools as it from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals diff --git a/tests/test_electron_repulsion.py b/tests/test_electron_repulsion.py index 0746b1db..1a5c7f94 100644 --- a/tests/test_electron_repulsion.py +++ b/tests/test_electron_repulsion.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.electron_repulsion.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._two_elec_int import ( _compute_two_elec_integrals, diff --git a/tests/test_electrostatic_potential.py b/tests/test_electrostatic_potential.py index 520349c8..089b76d5 100644 --- a/tests/test_electrostatic_potential.py +++ b/tests/test_electrostatic_potential.py @@ -1,4 +1,5 @@ """Tests for gbasis.evals.electrostatic_potential.""" + from gbasis.evals.electrostatic_potential import electrostatic_potential from gbasis.parsers import make_contractions, parse_nwchem import numpy as np diff --git a/tests/test_eval.py b/tests/test_eval.py index 2bcb3a88..8585cea2 100644 --- a/tests/test_eval.py +++ b/tests/test_eval.py @@ -1,4 +1,5 @@ """Test gbasis.evals.eval.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.evals._deriv import _eval_deriv_contractions from gbasis.evals.eval import Eval, evaluate_basis diff --git a/tests/test_eval_deriv.py b/tests/test_eval_deriv.py index 4f318170..22c10f35 100644 --- a/tests/test_eval_deriv.py +++ b/tests/test_eval_deriv.py @@ -1,4 +1,5 @@ """Test gbasis.evals.evaluate_deriv.""" + import itertools as it from gbasis.contractions import GeneralizedContractionShell diff --git a/tests/test_kinetic_energy.py b/tests/test_kinetic_energy.py index 9cd90289..43f4f335 100644 --- a/tests/test_kinetic_energy.py +++ b/tests/test_kinetic_energy.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.kinetic_energy.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals from gbasis.integrals.kinetic_energy import kinetic_energy_integral, KineticEnergyIntegral diff --git a/tests/test_moment.py b/tests/test_moment.py index accd1306..7ba2cbbf 100644 --- a/tests/test_moment.py +++ b/tests/test_moment.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.moment.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._moment_int import _compute_multipole_moment_integrals from gbasis.integrals.moment import Moment, moment_integral diff --git a/tests/test_moment_int.py b/tests/test_moment_int.py index 13b1348b..01ac4531 100644 --- a/tests/test_moment_int.py +++ b/tests/test_moment_int.py @@ -1,4 +1,5 @@ """Test gbasis.integrals._moment_int.""" + import itertools as it from gbasis.integrals._moment_int import _compute_multipole_moment_integrals diff --git a/tests/test_momentum.py b/tests/test_momentum.py index fbb655d9..29b18d16 100644 --- a/tests/test_momentum.py +++ b/tests/test_momentum.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.momentum.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals from gbasis.integrals.momentum import momentum_integral, MomentumIntegral diff --git a/tests/test_nuclear_electron_attraction.py b/tests/test_nuclear_electron_attraction.py index 0e67871b..59fb1eca 100644 --- a/tests/test_nuclear_electron_attraction.py +++ b/tests/test_nuclear_electron_attraction.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.nuclear_electron_attraction.""" + from gbasis.integrals.nuclear_electron_attraction import nuclear_electron_attraction_integral from gbasis.integrals.point_charge import point_charge_integral from gbasis.parsers import make_contractions, parse_nwchem diff --git a/tests/test_one_elec_int.py b/tests/test_one_elec_int.py index ea6d9bfa..451defc8 100644 --- a/tests/test_one_elec_int.py +++ b/tests/test_one_elec_int.py @@ -1,4 +1,5 @@ """Test gbasis.integrals._one_elec_int.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._one_elec_int import _compute_one_elec_integrals import numpy as np diff --git a/tests/test_overlap.py b/tests/test_overlap.py index 5d25989b..6fc6f9ab 100644 --- a/tests/test_overlap.py +++ b/tests/test_overlap.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.overlap.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals._moment_int import _compute_multipole_moment_integrals from gbasis.integrals.overlap import Overlap, overlap_integral diff --git a/tests/test_overlap_asymm.py b/tests/test_overlap_asymm.py index edeb43bf..9539c588 100644 --- a/tests/test_overlap_asymm.py +++ b/tests/test_overlap_asymm.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.overlap_asymm.""" + from gbasis.integrals.overlap import overlap_integral from gbasis.integrals.overlap_asymm import overlap_integral_asymmetric from gbasis.parsers import make_contractions, parse_nwchem diff --git a/tests/test_parsers.py b/tests/test_parsers.py index 5a42726f..e97ccb84 100644 --- a/tests/test_parsers.py +++ b/tests/test_parsers.py @@ -1,4 +1,5 @@ """Test gbasis.parsers.""" + from gbasis.parsers import make_contractions, parse_gbs, parse_nwchem import numpy as np import pytest diff --git a/tests/test_point_charge.py b/tests/test_point_charge.py index 0b4fd6a7..5be39409 100644 --- a/tests/test_point_charge.py +++ b/tests/test_point_charge.py @@ -1,4 +1,5 @@ """Test gbasis.integrals.point_charge.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.integrals.point_charge import point_charge_integral, PointChargeIntegral from gbasis.parsers import make_contractions, parse_nwchem diff --git a/tests/test_spherical.py b/tests/test_spherical.py index d6d23ad4..ad9d9ec7 100644 --- a/tests/test_spherical.py +++ b/tests/test_spherical.py @@ -1,4 +1,5 @@ """Test gbasis.spherical.""" + import itertools as it from gbasis.spherical import ( diff --git a/tests/test_stress_tensor.py b/tests/test_stress_tensor.py index a9ef3f56..3d9c784d 100644 --- a/tests/test_stress_tensor.py +++ b/tests/test_stress_tensor.py @@ -1,4 +1,5 @@ """Test gbasis.evals.stress_tensor.""" + from gbasis.evals.density import ( evaluate_density_laplacian, evaluate_deriv_density, diff --git a/tests/test_two_elec_int.py b/tests/test_two_elec_int.py index 8d98617a..fb65538e 100644 --- a/tests/test_two_elec_int.py +++ b/tests/test_two_elec_int.py @@ -1,4 +1,5 @@ """Test gbasis.integrals._two_elec_int.""" + from gbasis.integrals._two_elec_int import ( _compute_two_elec_integrals, _compute_two_elec_integrals_angmom_zero, diff --git a/tests/test_wrappers.py b/tests/test_wrappers.py index 81528688..a5b8ba1c 100644 --- a/tests/test_wrappers.py +++ b/tests/test_wrappers.py @@ -1,4 +1,5 @@ """Test gbasis.wrapper.""" + from gbasis.contractions import GeneralizedContractionShell from gbasis.parsers import make_contractions, parse_nwchem from gbasis.wrappers import from_iodata, from_pyscf diff --git a/tests/utils.py b/tests/utils.py index 7ae48318..da6657d7 100644 --- a/tests/utils.py +++ b/tests/utils.py @@ -1,4 +1,5 @@ """Utility functions for running tests.""" + import itertools as it import os