From fd2b4265ae652bb89ad525bda93ea8a12b6e80a4 Mon Sep 17 00:00:00 2001 From: sandvdnh Date: Fri, 23 Apr 2021 09:20:16 +0200 Subject: [PATCH] fixed docstring --- openyaff/tests/test_utils.py | 1 - openyaff/utils.py | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/openyaff/tests/test_utils.py b/openyaff/tests/test_utils.py index acdd982..59d4161 100644 --- a/openyaff/tests/test_utils.py +++ b/openyaff/tests/test_utils.py @@ -20,7 +20,6 @@ def test_transform_lower_triangular(): trial *= np.sign(np.linalg.det(trial)) assert np.linalg.det(trial) > 0 pos = np.random.uniform(-100, 100, size=(10, 3)) - manual = np.linalg.cholesky(trial @ trial.T) transform_lower_triangular(pos, trial) # in-place # comparison with cholesky made inside transform_lower_triangular diff --git a/openyaff/utils.py b/openyaff/utils.py index 4a70ed9..9200ee4 100644 --- a/openyaff/utils.py +++ b/openyaff/utils.py @@ -90,7 +90,7 @@ def transform_lower_triangular(pos, rvecs, reorder=False): def transform_symmetric(pos, rvecs): - """Transforms coordinate axes such that cell matrix is lower diagonal + """Transforms coordinate axes such that cell matrix is symmetric Parameters ----------