Merge pull request #179 from dihm/numpy2

Add support for numpy v2

arc/alkali_atom_functions.py

@@ -29,6 +29,7 @@
 from numpy.linalg import eigh
 
 from .wigner import Wigner6j, Wigner3j, CG, WignerDmatrix
+from scipy.integrate import trapezoid
 from scipy.constants import physical_constants, pi, epsilon_0, hbar
 from scipy.constants import k as C_k
 from scipy.constants import c as C_c
@@ -575,7 +576,7 @@ def radialWavefunction(
 
             psi_r = d[0]
             r = d[1]
-            suma = np.trapz(psi_r**2, x=r)
+            suma = trapezoid(psi_r**2, x=r)
             psi_r = psi_r / (sqrt(suma))
         else:
             # full implementation in Python
@@ -592,7 +593,7 @@ def potential(x):
                 innerLimit, outerLimit, potential, step, 0.01, 0.01
             )
 
-            suma = np.trapz(psi_r**2, x=r)
+            suma = trapezoid(psi_r**2, x=r)
             psi_r = psi_r / (sqrt(suma))
 
         return r, psi_r
@@ -959,7 +960,7 @@ def getRadialMatrixElement(
 
         # note that r1 and r2 change in same staps,
         # starting from the same value
-        dipoleElement = np.trapz(
+        dipoleElement = trapezoid(
             np.multiply(
                 np.multiply(psi1_r1[0:upTo], psi2_r2[0:upTo]), r1[0:upTo]
             ),
@@ -1063,7 +1064,7 @@ def getQuadrupoleMatrixElement(
 
         # note that r1 and r2 change in same staps,
         # starting from the same value
-        quadrupoleElement = np.trapz(
+        quadrupoleElement = trapezoid(
             np.multiply(
                 np.multiply(psi1_r1[0:upTo], psi2_r2[0:upTo]),
                 np.multiply(r1[0:upTo], r1[0:upTo]),

arc/calculations_atom_pairstate.py

@@ -55,6 +55,7 @@
 from scipy.sparse.linalg import eigsh
 from scipy.sparse import csr_matrix
 from scipy.optimize import curve_fit
+from scipy.integrate import trapezoid
 from scipy.constants import e as C_e
 from scipy.constants import h as C_h
 from scipy.constants import c as C_c
@@ -1112,7 +1113,7 @@ def getLeRoyRadius(self):
             step,
         )
 
-        sqrt_r1_on2 = np.trapz(
+        sqrt_r1_on2 = trapezoid(
             np.multiply(np.multiply(psi1_r1, psi1_r1), np.multiply(r1, r1)),
             x=r1,
         )
@@ -1127,7 +1128,7 @@ def getLeRoyRadius(self):
             step,
         )
 
-        sqrt_r2_on2 = np.trapz(
+        sqrt_r2_on2 = trapezoid(
             np.multiply(np.multiply(psi2_r2, psi2_r2), np.multiply(r2, r2)),
             x=r2,
         )

arc/calculations_atom_single.py

@@ -32,6 +32,7 @@
 from scipy.constants import e as C_e
 from scipy.constants import m_e as C_m_e
 from scipy.optimize import curve_fit
+from scipy.integrate import trapezoid
 from scipy import interpolate
 
 # for matrices
@@ -132,7 +133,7 @@ def __init__(self, atom, basisStates, coefficients):
                 2.0 * n * (n + 15.0),
                 step,
             )
-            suma = np.trapz(rWavefunc**2, x=r)
+            suma = trapezoid(rWavefunc**2, x=r)
             rWavefunc = rWavefunc / (sqrt(suma))
 
             self.basisWavefunctions.append(

pyproject.toml

@@ -1,5 +1,5 @@
 [build-system]
-requires = ["setuptools>=61.0", "wheel", "oldest-supported-numpy"]
+requires = ["setuptools>=61.0", "wheel", "oldest-supported-numpy; python_version=='3.8'", "numpy>=2.0.0; python_version!='3.8'"]
 build-backend = "setuptools.build_meta"
 
 [tool.setuptools]
@@ -58,7 +58,7 @@ classifiers = [
 requires-python = ">=3.8"
 dependencies = [
     "scipy>=0.18.1",
-    "numpy>=1.16.0",
+    "numpy>=1.19.3",
     "matplotlib>=1.5.3",
     "sympy>=1.1.1",
     "lmfit>=0.9.0",