diff --git a/pyproject.toml b/pyproject.toml index cfd6d7b..ce9339f 100644 --- a/pyproject.toml +++ b/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 "] diff --git a/src/berny/berny.py b/src/berny/berny.py index fc6e0b5..143c57a 100644 --- a/src/berny/berny.py +++ b/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') diff --git a/tests/test_optimize.py b/tests/test_optimize.py index c147809..32a6573 100644 --- a/tests/test_optimize.py +++ b/tests/test_optimize.py @@ -15,7 +15,7 @@ def ethanol(): def aniline(): - return geomlib.readfile(resource_filename('tests', 'aniline.xyz')), 8 + return geomlib.readfile(resource_filename('tests', 'aniline.xyz')), 11 def cyanogen(): @@ -23,7 +23,7 @@ def cyanogen(): 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])