Format

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

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

src/qmllib/representations/fchl/fchl_representations.py

@@ -3,6 +3,7 @@
 import copy
 
 import numpy as np
+
 from qmllib.utils import ELEMENT_NAME
 
 

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

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
 
 

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."""

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
 

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

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__))

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
 
 

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
 

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