Added compatibility with spglib 1.15.

cellconstructor/symmetries.py

@@ -1064,7 +1064,7 @@ def SetupFromSPGLIB(self):
             raise ImportError("Error, this function works only if spglib is available")
 
         # Get the symmetries
-        spg_syms = spglib.get_symmetry(self.structure.get_ase_atoms(), self.threshold)
+        spg_syms = spglib.get_symmetry(self.structure.get_ase_atoms(), symprec = self.threshold)
         symmetries = GetSymmetriesFromSPGLIB(spg_syms, regolarize= False)
 
         trans_irt = 0

requirements.txt

@@ -2,4 +2,4 @@ setuptools
 numpy
 scipy
 ase
-spglib==1.14.1.post0
+spglib

tests/TestImposeSymmetries/test_impose_symmetries.py

@@ -23,30 +23,31 @@
 
 import sys, os
 
-total_path = os.path.dirname(os.path.abspath(__file__))
-os.chdir(total_path)
+def test_impose_symmetry():
+    total_path = os.path.dirname(os.path.abspath(__file__))
+    os.chdir(total_path)
 
 
-# initialize the dynamical matrix
-dyn = CC.Phonons.Phonons("old_dyn", full_name=True)
+    # initialize the dynamical matrix
+    dyn = CC.Phonons.Phonons("old_dyn", full_name=True)
 
-# Print the symmetry group at high threshold
-GROUP = spglib.get_spacegroup(dyn.structure.get_ase_atoms(), 0.05)
-s_group_expected = spglib.get_spacegroup(dyn.structure.get_ase_atoms())
-print ("Space group with high threshold:", s_group_expected)
-print ("Space group with low threshold:", GROUP)
+    # Print the symmetry group at high threshold
+    GROUP = spglib.get_spacegroup(dyn.structure.get_ase_atoms(), 0.05)
+    s_group_expected = spglib.get_spacegroup(dyn.structure.get_ase_atoms())
+    print ("Space group with high threshold:", s_group_expected)
+    print ("Space group with low threshold:", GROUP)
 
-# Get the symmetries from the new spacegroup
-symmetries = spglib.get_symmetry(dyn.structure.get_ase_atoms(), 0.05)
-print("Number of symmetries: {}".format(len(symmetries["rotations"])))
+    # Get the symmetries from the new spacegroup
+    symmetries = spglib.get_symmetry(dyn.structure.get_ase_atoms(), symprec = 0.05)
+    print("Number of symmetries: {}".format(len(symmetries["rotations"])))
 
-# Transform the spglib symmetries into the CellConstructor data type
-sym_mats = CC.symmetries.GetSymmetriesFromSPGLIB(symmetries, True)
-# Force the symmetrization
-dyn.structure.impose_symmetries(sym_mats)
+    # Transform the spglib symmetries into the CellConstructor data type
+    sym_mats = CC.symmetries.GetSymmetriesFromSPGLIB(symmetries, True)
+    # Force the symmetrization
+    dyn.structure.impose_symmetries(sym_mats)
 
-# Check once again the symetry
-s_group_after = spglib.get_spacegroup(dyn.structure.get_ase_atoms())
-print ("New space group with high threshold:", s_group_after)
+    # Check once again the symetry
+    s_group_after = spglib.get_spacegroup(dyn.structure.get_ase_atoms())
+    print ("New space group with high threshold:", s_group_after)
 
-assert s_group_after == GROUP
+    assert s_group_after == GROUP