From e374f42f8414e57fa8f83fcd65e9d908ba43dcca Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 8 Oct 2019 22:43:00 -0400 Subject: [PATCH] bugfix --- dpgen/generator/lib/gaussian.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpgen/generator/lib/gaussian.py b/dpgen/generator/lib/gaussian.py index 9ac89610e..e8ec40a5b 100644 --- a/dpgen/generator/lib/gaussian.py +++ b/dpgen/generator/lib/gaussian.py @@ -21,8 +21,8 @@ def _crd2frag(symbols, crds, pbc=False, cell=None, return_bonds=False): atomnumber = len(symbols) + all_atoms = Atoms(symbols = symbols, positions = crds, pbc=pbc, cell=cell) if pbc: - all_atoms = Atoms(symbols = symbols, positions = crds, pbc=True, cell=cell) repeated_atoms = all_atoms.repeat(2)[atomnumber:] tree = cKDTree(crds) d = tree.query(repeated_atoms.get_positions(), k=1)[0]