Numpy 2 compatibility

python/LFC.py

@@ -63,12 +63,12 @@ def __init__(self, BCont, BDip, BLor, ACont=0.):
             raise ValueError("Must have the same shape!")
 
 
-        self._BLor = np.asarray(BLor,np.float)
-        self._BDip = np.asarray(BDip,np.float)
-        self._BCont = np.asarray(BCont,np.float)
+        self._BLor = np.asarray(BLor,np.float64)
+        self._BDip = np.asarray(BDip,np.float64)
+        self._BCont = np.asarray(BCont,np.float64)
 
         try:
-            self._ACont = np.float(ACont)
+            self._ACont = np.float64(ACont)
         except:
             raise TypeError( "Cannot set value for ACont. Must be float." )
 
@@ -154,7 +154,7 @@ def ACont(self):
     @ACont.setter
     def ACont(self,value):
         try:
-            self._ACont = np.float(value)
+            self._ACont = np.float64(value)
         except:
             raise TypeError( "Cannot set value for ACont" )
 
@@ -328,7 +328,7 @@ def locfield(lattice_params, atomic_positions, fourier_components, propagation_v
     # Remove non magnetic atoms from list
     magnetic_atoms=[]
     for i, e in enumerate(fourier_components):
-        if not np.allclose(e,np.zeros(3,dtype=np.complex)):
+        if not np.allclose(e,np.zeros(3,dtype=np.complex128)):
             magnetic_atoms.append(i)
 
     p = positions[magnetic_atoms,:]

python/lfclib.c

@@ -12,6 +12,7 @@
 
 #include "Python.h"
 #include <numpy/arrayobject.h>
+#include <numpy/npy_math.h>
 #include "dipolartensor.h"
 #include "fastincommsum.h"
 #include "rotatesum.h"
@@ -387,14 +388,14 @@ static PyObject * py_lfclib_fields(PyObject *self, PyObject *args) {
 
   for (i=0; i< num_atoms; i++){
     v = *(npy_cdouble *)PyArray_GETPTR2(FC, i,0);
-    in_fc[6*i+0] = v.real;
-    in_fc[6*i+1] = v.imag;
+    in_fc[6*i+0] = npy_creal(v);
+    in_fc[6*i+1] = npy_cimag(v);
     v = *(npy_cdouble *)PyArray_GETPTR2(FC, i,1);
-    in_fc[6*i+2] = v.real;
-    in_fc[6*i+3] = v.imag;    
+    in_fc[6*i+2] = npy_creal(v);
+    in_fc[6*i+3] = npy_cimag(v);
     v = *(npy_cdouble *)PyArray_GETPTR2(FC, i,2);
-    in_fc[6*i+4] = v.real;
-    in_fc[6*i+5] = v.imag;
+    in_fc[6*i+4] = npy_creal(v);
+    in_fc[6*i+5] = npy_cimag(v);
   }
 
 

python/tests/test_lfclib.py

@@ -22,7 +22,7 @@ def rotation_matrix(axis, theta):
 class TestLFCExtension(unittest.TestCase):
     def test_one_over_r_cube(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.])
 
         phi= np.array([0.,])
@@ -60,7 +60,7 @@ def test_one_over_r_cube(self):
 
     def test_rotation_of_cart_coord(self):
         p  = np.array([[0.1,0.2,0.3]])
-        fc = np.array([[0.2,0.4,1.]],dtype=np.complex)
+        fc = np.array([[0.2,0.4,1.]],dtype=np.complex128)
         k  = np.array([0.2,0.3,0.4])
 
         phi= np.array([0.,])
@@ -101,7 +101,7 @@ def test_rotation_of_cart_coord(self):
 
     def test_rotate1(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.])
 
         phi= np.array([0.,])
@@ -142,7 +142,7 @@ def test_rotate1(self):
 
     def test_icommensurate(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,1.j,1.]],dtype=np.complex)
+        fc = np.array([[0.,1.j,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.0])
 
         phi= np.array([0.,])
@@ -174,7 +174,7 @@ def test_icommensurate(self):
 
     def test_phase(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.0])
 
         phi= np.array([0.,])
@@ -230,7 +230,7 @@ def test_phase(self):
         ##   + 0 - 0     or    + + - - 
 
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.j]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.j]],dtype=np.complex128)
         k  = np.array([0.,0.,0.0])
 
         phi= np.array([0.125,])
@@ -249,7 +249,7 @@ def test_phase(self):
         # no use the equivalent order without phase
         phi= np.array([0.,])
         #pi/4 is sqrt(2)/2
-        fc = np.array([[0.,0.,np.sqrt(2.)/2.]],dtype=np.complex)
+        fc = np.array([[0.,0.,np.sqrt(2.)/2.]],dtype=np.complex128)
 
         c,d,l = lfclib.Fields('s', p,fc,k,phi,mu,sc,latpar,r,nnn,rc)
 
@@ -259,7 +259,7 @@ def test_phase(self):
 
         #### now test incommensurate function
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,1.j,1.]],dtype=np.complex)
+        fc = np.array([[0.,1.j,1.]],dtype=np.complex128)
         k  = np.array([0.1,0.,0.0])
 
         phi= np.array([0.125,])
@@ -288,7 +288,7 @@ def test_phase(self):
 
     def test_null_by_symmetry(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.0])
 
         phi= np.array([0.,])
@@ -344,7 +344,7 @@ def test_dipolar_tensor(self):
 
     def test_dipolar_tensor_traceless(self):
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.0])
 
         phi= np.array([0.,])

python/tests/test_lfcwrappers.py

@@ -11,7 +11,7 @@ class TestLFCWrappers(unittest.TestCase):
     def test_one_over_r_cube(self):
 
         p  = np.array([[0.,0.,0.]])
-        fc = np.array([[0.,0.,1.]],dtype=np.complex)
+        fc = np.array([[0.,0.,1.]],dtype=np.complex128)
         k  = np.array([0.,0.,0.])
 
         phi= np.array([0.,])