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dimonaks · Jun 4, 2018 · af7efde · af7efde
1 parent a6c577b
commit af7efde
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Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/neb.py b/neb.py
@@ -302,7 +302,7 @@ def add_neb(starting_calc = None, st = None, st_end = None,
             else:
                 #try to find automatically among alkali - special case for batteries
                 for i, typ, x in zip(range(st.natom), st.get_elements(), st.xcart): 
-                    if typ in ['Li', 'Na', 'K', 'Rb']:
+                    if typ in ['Li', 'Na', 'K', 'Rb', 'Mg']:
                         atoms_to_move.append([i, typ, x])
                         if typ not in atoms_to_move_types:
                             atoms_to_move_types.append(typ)

diff --git a/project_funcs.py b/project_funcs.py
@@ -2028,6 +2028,8 @@ def make_neb(base_id, atom_to_insert, cat, update):
 
         scale_regions[new_ion] = (-4,4)
 
+        # print(new_ion)
+        # sys.exit()
 
 
         if up: