diff --git a/src/qmllib/representations/fchl/fchl_electric_field_kernels.py b/src/qmllib/representations/fchl/fchl_electric_field_kernels.py index a3abba47..c1a19260 100644 --- a/src/qmllib/representations/fchl/fchl_electric_field_kernels.py +++ b/src/qmllib/representations/fchl/fchl_electric_field_kernels.py @@ -1,6 +1,7 @@ from __future__ import absolute_import import numpy as np + from qmllib.utils.alchemy import get_alchemy from .fchl_kernel_functions import get_kernel_parameters diff --git a/src/qmllib/representations/fchl/fchl_force_kernels.py b/src/qmllib/representations/fchl/fchl_force_kernels.py index 3e276b35..e921abfc 100644 --- a/src/qmllib/representations/fchl/fchl_force_kernels.py +++ b/src/qmllib/representations/fchl/fchl_force_kernels.py @@ -1,6 +1,7 @@ from __future__ import absolute_import import numpy as np + from qmllib.utils.alchemy import get_alchemy from .fchl_kernel_functions import get_kernel_parameters diff --git a/src/qmllib/representations/fchl/fchl_representations.py b/src/qmllib/representations/fchl/fchl_representations.py index 168b487c..2e3ddf1c 100644 --- a/src/qmllib/representations/fchl/fchl_representations.py +++ b/src/qmllib/representations/fchl/fchl_representations.py @@ -3,6 +3,7 @@ import copy import numpy as np + from qmllib.utils import ELEMENT_NAME diff --git a/src/qmllib/representations/fchl/fchl_scalar_kernels.py b/src/qmllib/representations/fchl/fchl_scalar_kernels.py index 9ae0b1d4..f438d467 100644 --- a/src/qmllib/representations/fchl/fchl_scalar_kernels.py +++ b/src/qmllib/representations/fchl/fchl_scalar_kernels.py @@ -1,6 +1,7 @@ from __future__ import absolute_import import numpy as np + from qmllib.utils.alchemy import get_alchemy from .fchl_kernel_functions import get_kernel_parameters diff --git a/tests/test_acsf.py b/tests/test_acsf.py index 03d16ee8..c8904d6b 100644 --- a/tests/test_acsf.py +++ b/tests/test_acsf.py @@ -7,6 +7,7 @@ import numpy as np import tensorflow as tf + from qmllib.aglaia import np_symm_funct, symm_funct diff --git a/tests/test_arad.py b/tests/test_arad.py index b3abb9ad..3bb595e3 100644 --- a/tests/test_arad.py +++ b/tests/test_arad.py @@ -3,6 +3,8 @@ import os import numpy as np + +import qmllib from qmllib.arad import ( generate_arad_representation, get_atomic_kernels_arad, @@ -13,8 +15,6 @@ get_local_symmetric_kernels_arad, ) -import qmllib - def get_energies(filename): """Returns a dictionary with heats of formation for each xyz-file.""" diff --git a/tests/test_armp.py b/tests/test_armp.py index 06e25631..4a37f887 100644 --- a/tests/test_armp.py +++ b/tests/test_armp.py @@ -8,6 +8,7 @@ import shutil import numpy as np + from qmllib.aglaia.aglaia import ARMP from qmllib.utils import InputError diff --git a/tests/test_fchl_electric_field.py b/tests/test_fchl_electric_field.py index 95975f06..f661ab9a 100644 --- a/tests/test_fchl_electric_field.py +++ b/tests/test_fchl_electric_field.py @@ -6,6 +6,8 @@ from copy import deepcopy import numpy as np +from scipy.linalg import lstsq + from qmllib.fchl import ( generate_displaced_representations, generate_representation, @@ -15,8 +17,6 @@ get_atomic_local_kernels, get_gaussian_process_electric_field_kernels, ) -from scipy.linalg import lstsq - from qmllib.math import cho_solve DEBYE_TO_EAA = 0.20819434 diff --git a/tests/test_fchl_force.py b/tests/test_fchl_force.py index cbcb7d20..e553318b 100644 --- a/tests/test_fchl_force.py +++ b/tests/test_fchl_force.py @@ -8,6 +8,8 @@ import numpy as np import scipy import scipy.stats +from scipy.linalg import lstsq + from qmllib.fchl import ( generate_displaced_representations, generate_displaced_representations_5point, @@ -23,8 +25,6 @@ get_local_symmetric_hessian_kernels, get_local_symmetric_kernels, ) -from scipy.linalg import lstsq - from qmllib.math import cho_solve test_dir = os.path.dirname(os.path.realpath(__file__)) diff --git a/tests/test_fchl_scalar.py b/tests/test_fchl_scalar.py index 7cf0b2c4..0d705066 100644 --- a/tests/test_fchl_scalar.py +++ b/tests/test_fchl_scalar.py @@ -3,6 +3,9 @@ import os import numpy as np +from scipy.special import binom, factorial, jn + +from qmllib import Compound from qmllib.fchl import ( generate_representation, get_atomic_kernels, @@ -12,9 +15,6 @@ get_local_kernels, get_local_symmetric_kernels, ) -from scipy.special import binom, factorial, jn - -from qmllib import Compound from qmllib.math import cho_solve diff --git a/tests/test_mrmp.py b/tests/test_mrmp.py index 70d8a42c..554a6935 100644 --- a/tests/test_mrmp.py +++ b/tests/test_mrmp.py @@ -7,6 +7,7 @@ import shutil import numpy as np + from qmllib.aglaia.aglaia import MRMP from qmllib.utils import InputError diff --git a/tests/test_symm_funct.py b/tests/test_symm_funct.py index e9496186..2f1188ba 100644 --- a/tests/test_symm_funct.py +++ b/tests/test_symm_funct.py @@ -7,9 +7,9 @@ import numpy as np import tensorflow as tf -from qmllib.aglaia import symm_funct import qmllib +from qmllib.aglaia import symm_funct from qmllib.representations import generate_acsf