From 3072ce371997103bf135ce9429253a6ab6907e5a Mon Sep 17 00:00:00 2001 From: Adrian Mak Date: Mon, 18 Dec 2023 08:49:48 +0800 Subject: [PATCH] fixed typo --- tests/test_molecule.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_molecule.py b/tests/test_molecule.py index eea1972..818a902 100644 --- a/tests/test_molecule.py +++ b/tests/test_molecule.py @@ -47,7 +47,7 @@ def test_run_pyscf_molecule_xyz_charged(): with open("./tests/data/h2.xyz", "a") as file: file.write("2\n \n H 0.0 0.0 0.0\n H 0.0 0.0 0.7") h2_ref_energy = -1.117349035 - h2 = Molecule(xyz_file="./tests/data/h2.xyz" + h2 = Molecule(xyz_file="./tests/data/h2.xyz") h2.run_pyscf() assert h2.e_hf == pytest.approx(h2_ref_energy)