fix numpy v1 support

reciprocalspaceship/dataset.py

@@ -1234,7 +1234,11 @@ def hkl_to_asu(self, inplace=False, anomalous=False):
         # Compute new HKLs and phase shifts
         hkls = dataset.get_hkls()
         compressed_hkls, inverse = np.unique(hkls, axis=0, return_inverse=True)
-        inverse = inverse.squeeze(-1)
+
+        # The behavior of np.unique changed with v2.0. This block maintains v1 compatibility
+        if inverse.shape[-1] == 1:
+            inverse = inverse.squeeze(-1)
+
         asu_hkls, isym, phi_coeff, phi_shift = hkl_to_asu(
             compressed_hkls, dataset.spacegroup, return_phase_shifts=True
         )

reciprocalspaceship/utils/cell.py

@@ -24,7 +24,11 @@ def compute_dHKL(H, cell):
     # Compress the hkls so we don't do redudant computation
     H = np.array(H, dtype=np.float32)
     hkls, inverse = np.unique(H, axis=0, return_inverse=True)
-    inverse = inverse.squeeze(-1)
+
+    # The behavior of np.unique changed with v2.0. This block maintains v1 compatibility
+    if inverse.shape[-1] == 1:
+        inverse = inverse.squeeze(-1)
+
     F = np.array(cell.fractionalization_matrix.tolist()).astype(np.float64)
     dhkls = np.reciprocal(np.linalg.norm((hkls @ F), 2, 1)).astype(np.float32)
     return dhkls[inverse]

reciprocalspaceship/utils/structurefactors.py

@@ -104,7 +104,11 @@ def is_centric(H, spacegroup):
     """
     group_ops = spacegroup.operations()
     hkl, inverse = np.unique(H, axis=0, return_inverse=True)
-    inverse = inverse.squeeze(-1)
+
+    # The behavior of np.unique changed with v2.0. This block maintains v1 compatibility
+    if inverse.shape[-1] == 1:
+        inverse = inverse.squeeze(-1)
+
     centric = group_ops.centric_flag_array(hkl)
     return centric[inverse]