From 7eb92166ab8b2d8c85f8959a21b7f370c653c88b Mon Sep 17 00:00:00 2001 From: Jan Hermann Date: Tue, 6 Nov 2018 17:36:28 +0100 Subject: [PATCH] fix argument not being used closes #24 --- berny/geomlib.py | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/berny/geomlib.py b/berny/geomlib.py index 820f99e..bc51297 100644 --- 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 index a98e839..cdcc26f 100644 --- 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 "]