Correction to catkit REAME (#19)

SUNCAT-Center · Apr 20, 2018 · 992c298 · 992c298
1 parent fb96db7
commit 992c298
Show file tree

Hide file tree

Showing 3 changed files with 114 additions and 669 deletions.
diff --git a/catgen/surface.py b/catgen/surface.py
@@ -24,7 +24,7 @@ class SlabGenerator(object):
 
     def __init__(self,
                  bulk,
-                 miller_index=[1, 1, 1],
+                 miller_index=(1, 1, 1),
                  layers=4,
                  min_width=None,
                  fixed=0,

diff --git a/catkit/gratoms.py b/catkit/gratoms.py
@@ -204,9 +204,10 @@ def __delitem__(self, i):
             # interpreted at 0 and 1 indices.
             i = np.atleast_1d(i)
 
+        n = len(self)
+        i = np.arange(n)[i]
+
         if len(self._constraints) > 0:
-            n = len(self)
-            i = np.arange(n)[i]
             if isinstance(i, int):
                 i = [i]
             constraints = []
@@ -222,10 +223,8 @@ def __delitem__(self, i):
         for name, a in self.arrays.items():
             self.arrays[name] = a[mask]
 
-        if isinstance(i, slice):
-            i = np.arange(n)[i]
-
         self._graph.remove_nodes_from(i)
+
         mapping = dict(zip(np.where(mask)[0], np.arange(len(self))))
         nx.relabel_nodes(self._graph, mapping, copy=False)