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fixed typo
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damarkian committed Dec 18, 2023
1 parent 49b7d92 commit 3072ce3
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion tests/test_molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
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