add upper requirement version caps

requirements.txt

@@ -1,12 +1,12 @@
-numba>=0.5
-pandas>=2.0
-seaborn>=0.10
-numpy>=1.21.5
-scipy>=1.10.1
-mpmath>=1.2.1
-tqdm>=4.62.3
-jitr>=2.1.1
-mkdocstrings>=0.22.0
-mkdocstrings-python>=1.1.2
-mkdocs-material>=9.1.18
-mkdocs-jupyter>=0.24.2
+numba>=0.5,<0.67
+pandas>=2.0,<4
+seaborn>=0.10,<0.14
+numpy>=1.21.5,<2.5
+scipy>=1.10.1,<1.17
+mpmath>=1.2.1,<2
+tqdm>=4.62.3,<5
+jitr>=2.1.1,<2.4
+mkdocstrings>=0.22.0,<2
+mkdocstrings-python>=1.1.2,<3
+mkdocs-material>=9.1.18,<10
+mkdocs-jupyter>=0.24.2,<0.27

src/rose/training.py

@@ -145,7 +145,7 @@ def build_sae(
             ScatteringAmplitudeEmulator.from_train
     """
 
-    (n_basis, n_EIM) = sae_config
+    n_basis, n_EIM = sae_config
 
     base = base_interaction.interactions[0][0]
 
@@ -398,7 +398,7 @@ def _multiple_formatter(x, pos):
         den = denominator
         num = int(np.rint(den * x / number))
         com = gcd(num, den)
-        (num, den) = (int(num / com), int(den / com))
+        num, den = (int(num / com), int(den / com))
         if den == 1:
             if num == 0:
                 return r"$0$"

src/rose/utility.py

@@ -648,7 +648,7 @@ def numerov_kernel(
     # intial conditions
     x0, xf = domain
     xnm = x0
-    (y0, y0_prime) = (initial_conditions[0], initial_conditions[1])
+    y0, y0_prime = (initial_conditions[0], initial_conditions[1])
 
     # number of steps
     N = int(np.ceil((xf - x0) / dx))
@@ -719,7 +719,7 @@ def numerov_kernel_meshless(
     # intial conditions
     x0, xf = domain
     xnm = x0
-    (y0, y0_prime) = (initial_conditions[0], initial_conditions[1])
+    y0, y0_prime = (initial_conditions[0], initial_conditions[1])
 
     # use Taylor expansion for y1
     y0_dbl_prime = -g(x0, *g_args) * y0

tests/benchmark.py

@@ -13,7 +13,6 @@
 
 import rose
 
-
 ANGLES = np.linspace(0, np.pi, 100)
 COSTHETA = np.cos(ANGLES)
 

tests/generate_benchmark_data.py

@@ -14,7 +14,6 @@
 
 from benchmark import BenchmarkData
 
-
 # In[2]:
 
 
@@ -87,7 +86,6 @@
 
 import matplotlib.pyplot as plt
 
-
 # In[10]: