fix argument not being used

closes #24
jhrmnn · Nov 6, 2018 · 7eb9216 · 7eb9216
1 parent 8e42781
commit 7eb9216
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diff --git a/berny/geomlib.py b/berny/geomlib.py
@@ -207,7 +207,7 @@ def bondmatrix(self, scale=1.3):
         """
         dist = self.dist(self)
         radii = np.array([get_property(sp, 'covalent_radius') for sp in self.species])
-        return dist < 1.3*(radii[None, :]+radii[:, None])
+        return dist < scale*(radii[None, :]+radii[:, None])
 
     def rho(self):
         r"""

diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "pyberny"
-version = "0.4.1"
+version = "0.4.2"
 description = "Molecular/crystal structure optimizer"
 readme = "README.md"
 authors = ["Jan Hermann <[email protected]>"]