add the get_all_polar_space_groups function

MaterSim · Jan 14, 2022 · 9908cc2 · 9908cc2
1 parent edc2ec4
commit 9908cc2
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Showing 2 changed files with 13 additions and 2 deletions.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -2033,7 +2033,10 @@ def get_transition_by_path(self, ref_struc, path, d_tol, d_tol2=0.5, N_images=2)
                 for site in _sites:
                     _site = []
                     for label in site:
-                        index = string.ascii_lowercase.index(label[-1])
+                        try:
+                            index = string.ascii_lowercase.index(label[-1])
+                        except ValueError: #8A
+                            index = 26
                         _site.extend(relation[index])
                     _sites0.append(_site)
                 _sites = _sites0

diff --git a/pyxtal/symmetry.py b/pyxtal/symmetry.py
@@ -3181,4 +3181,12 @@ def para2ferro(pg):
         #return ['1', 'm(s)', 'm(p)', 'mm2', '4mm', '3m']
         return ['1', 'm', 'mm2', '4mm', '3m']
 
-
+def get_all_polar_space_groups():
+    ps, nps = [], []
+    for i in range(1,231):
+        g = Group(i, quick=True)
+        if g.polar:
+            ps.append(i)
+        else:
+            nps.append(i)
+    return ps, nps