From b03116be102b2379ba146a9d55d74c198a9b5f9c Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Tue, 10 Oct 2023 12:14:52 -0600 Subject: [PATCH 1/2] Fix translation in --- flowermd/base/system.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/flowermd/base/system.py b/flowermd/base/system.py index 7f156ece..39db46df 100644 --- a/flowermd/base/system.py +++ b/flowermd/base/system.py @@ -769,7 +769,9 @@ def _build_system(self): try: comp1 = self.all_molecules[next_idx] comp2 = self.all_molecules[next_idx + 1] - comp2.translate(self.basis_vector) + comp2.translate( + self.basis_vector * np.array([self.x, self.y, 0]) + ) # TODO: what if comp1 and comp2 have different names? unit_cell = mb.Compound( subcompounds=[comp1, comp2], name=comp1.name From 113be2371f3e4da10b699bf54a0a8bbc017274cb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 10 Oct 2023 18:16:05 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- flowermd/base/system.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/flowermd/base/system.py b/flowermd/base/system.py index 39db46df..cccfb8ef 100644 --- a/flowermd/base/system.py +++ b/flowermd/base/system.py @@ -770,7 +770,7 @@ def _build_system(self): comp1 = self.all_molecules[next_idx] comp2 = self.all_molecules[next_idx + 1] comp2.translate( - self.basis_vector * np.array([self.x, self.y, 0]) + self.basis_vector * np.array([self.x, self.y, 0]) ) # TODO: what if comp1 and comp2 have different names? unit_cell = mb.Compound(