Merge cf04c46 into 48781b0

catkit/__init__.py

@@ -7,4 +7,4 @@
 matplotlib.use('Agg')
 
 __all__ = ['Gratoms']
-__version__ = '0.4.4'
+__version__ = '0.5.0'

catkit/gen/surface.py

@@ -277,11 +277,14 @@ def get_slab_basis(self, iterm):
 
         # TODO: Graph generation needs to go here once handling of
         # unit cell repetitions is implemented.
+        scaled_zpositions = ibasis.get_scaled_positions()[:, 2] + self.tol
+        scaled_zpositions = np.round(scaled_zpositions % 1 + self.tol, 4)
+
         indices = np.argwhere(surf_atoms).flatten()
-        com = ibasis.get_center_of_mass(scaled=True)[-1]
-        zcoords = ibasis.get_scaled_positions()[:, 2] - com
+        zcoords = scaled_zpositions - np.mean(scaled_zpositions)
         top = indices[zcoords[indices] >= 0]
         bottom = indices[zcoords[indices] < 0]
+
         ibasis.set_surface_atoms(top=top, bottom=bottom)
 
         utils.get_unique_coordinates(

docs/conf.py

@@ -31,7 +31,7 @@
 html_static_path = ['static']
 html_last_updated_fmt = '%a, %d %b %Y %H:%M:%S'
 
-version = '0.4'
-release = '0.4.4'
+version = '0.5'
+release = '0.5.0'
 
 intersphinx_mapping = {'python': ('https://docs.python.org/3.6', None)}

setup.py

@@ -8,7 +8,7 @@
 
 setuptools.setup(
     name="CatKit",
-    version="0.4.4",
+    version="0.5.0",
     url="https://github.com/SUNCAT-Center/CatKit",
 
     author="Jacob Boes",