change convergence test to use internal gradient

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "poetry.masonry.api"
 
 [tool.poetry]
 name = "pyberny"
-version = "0.6.0"
+version = "0.6.1"
 description = "Molecular/crystal structure optimizer"
 readme = "README.md"
 authors = ["Jan Hermann <[email protected]>"]

src/berny/berny.py

@@ -164,7 +164,7 @@ def send(self, energy_and_gradients):  # noqa: D102
             s.best = current
         s.first = False
         self._converged = is_converged(
-            gradients, s.future.q - current.q, on_sphere, s.params, log=log
+            current.g, s.future.q - current.q, on_sphere, s.params, log=log
         )
         if self._n == self._maxsteps:
             log('Maximum number of steps reached')

tests/test_optimize.py

@@ -15,15 +15,15 @@ def ethanol():
 
 
 def aniline():
-    return geomlib.readfile(resource_filename('tests', 'aniline.xyz')), 8
+    return geomlib.readfile(resource_filename('tests', 'aniline.xyz')), 11
 
 
 def cyanogen():
     return geomlib.readfile(resource_filename('tests', 'cyanogen.xyz')), 4
 
 
 def water():
-    return geomlib.readfile(resource_filename('tests', 'water.xyz')), 6
+    return geomlib.readfile(resource_filename('tests', 'water.xyz')), 7
 
 
 @pytest.mark.parametrize('test_case', [ethanol, aniline, cyanogen, water])