fix: use non-deprecated diffpy.structure APIs

Replace calls that diffpy.structure has deprecated for removal in 4.0.0 with their snake_case equivalents: GetSpaceGroup -> get_space_group, positionFormulas -> position_formulas, UFormulas -> u_formulas, IsSpaceGroupIdentifier -> is_space_group_identifier and, in the tests, Lattice.setLatPar -> set_latt_parms. All of these exist in diffpy.structure 3.4.0 and later. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
sbillinge · Oct 16, 2026 · Oct 7, 2026 · Oct 7, 2026 · Oct 7, 2026 · Oct 7, 2026
commit d77495052cd84d2c9224ad2729367964345a3b97
diff --git a/src/diffpy/cmistructure/objcrystparset.py b/src/diffpy/cmistructure/objcrystparset.py
@@ -1919,17 +1919,17 @@ def _create_space_group(sgobjcryst):
         """
         import copy
 
-        from diffpy.structure.spacegroups import GetSpaceGroup, SymOp
+        from diffpy.structure.spacegroups import SymOp, get_space_group
 
         name = sgobjcryst.GetName()
         extnstr = ":%s" % sgobjcryst.GetExtension()
         if name.endswith(extnstr):
             name = name[: -len(extnstr)]
 
         # Get whatever spacegroup we can get by name. This will set the proper
-        # crystal system.  Creating a copy of the singleton from GetSpaceGroup,
-        # as this function messes with sg.symop_list.
-        space_group = copy.copy(GetSpaceGroup(name))
+        # crystal system. Creating a copy of the singleton from
+        # get_space_group, as this function messes with symop_list.
+        space_group = copy.copy(get_space_group(name))
 
         # Replace the symmetry operations to guarantee that we get it right.
         symops = sgobjcryst.GetSymmetryOperations()

diff --git a/src/diffpy/cmistructure/sgconstraints.py b/src/diffpy/cmistructure/sgconstraints.py
@@ -103,11 +103,11 @@ def constrain_as_space_group(
         b and c are constrained to a, and alpha, beta and gamma are fixed
         to 90.
     """
-    from diffpy.structure.spacegroups import GetSpaceGroup, SpaceGroup
+    from diffpy.structure.spacegroups import SpaceGroup, get_space_group
 
     space_group = spacegroup
     if not isinstance(spacegroup, SpaceGroup):
-        space_group = GetSpaceGroup(spacegroup)
+        space_group = get_space_group(spacegroup)
     sgp = _constrain_as_space_group(
         phase,
         space_group,
@@ -494,7 +494,7 @@ def _constrain_xyzs(self, positions):
             self._xyz_parameters.add_parameter(newpar)
 
         # Constrain non-free xyz parameters
-        fpos = g.positionFormulas(xyznames)
+        fpos = g.position_formulas(xyznames)
         for index, tmp in enumerate(zip(scatterers, fpos)):
             scatterer, fp = tmp
 
@@ -599,7 +599,7 @@ def _constrain_adps(self, positions):
                     isosymbol, isoname, params=self._parameters
                 )
 
-        fadp = g.UFormulas(adpnames)
+        fadp = g.u_formulas(adpnames)
 
         # Constrain dependent anisotropics. We use the fact that an
         # anisotropic cannot be dependent on an isotropic.

diff --git a/tests/test_diffpyparset.py b/tests/test_diffpyparset.py
@@ -116,7 +116,7 @@ def _testLattice():
     a1.xyz[1] = 0.123
     a1.U11 = 0.321
     a1.B32 = 0.111
-    dsstru.lattice.setLatPar(a=3.0, gamma=121)
+    dsstru.lattice.set_latt_parms(a=3.0, gamma=121)
     _testAtoms()
     _testLattice()
 

diff --git a/tests/test_objcrystparset.py b/tests/test_objcrystparset.py
@@ -792,8 +792,8 @@ def xtestCreateSpaceGroup(self):
         for smbls in sgtbx.space_group_symbol_iterator():
             shn = smbls.hermann_mauguin()
             short_name = shn.replace(" ", "")
-            if spacegroups.IsSpaceGroupIdentifier(short_name):
-                space_group = spacegroups.GetSpaceGroup(shn)
+            if spacegroups.is_space_group_identifier(short_name):
+                space_group = spacegroups.get_space_group(shn)
                 sgnew = self.getObjCrystParSetSpaceGroup(space_group)
                 actual_equivalent = self.sgsEquivalent(space_group, sgnew)
                 expected_equivalent = True

diff --git a/tests/test_sgconstraints.py b/tests/test_sgconstraints.py
@@ -227,14 +227,14 @@ def test_constrain_as_space_group_args(datafile):
     function."""
     from diffpy.cmistructure.diffpyparset import DiffpyStructureParSet
     from diffpy.cmistructure.sgconstraints import constrain_as_space_group
-    from diffpy.structure.spacegroups import GetSpaceGroup
+    from diffpy.structure.spacegroups import get_space_group
 
     # C1: The space group is given as a symbol or as a SpaceGroup object.
     # Expected: Both create the same space group Parameters.
     structure = makeLaMnO3_P1(datafile)
     parameter_set = DiffpyStructureParSet("LaMnO3", structure)
     symbol_parameters = constrain_as_space_group(parameter_set, "P b n m")
-    space_group = GetSpaceGroup("P b n m")
+    space_group = get_space_group("P b n m")
     object_parameter_set = DiffpyStructureParSet(
         "LMO", makeLaMnO3_P1(datafile)
     )