make unique entry
@@ -503,7 +503,7 @@ def test_dataset_protocols(fractal_compute_server):
# Build basis dataset
ds = ptl.collections.Dataset("protocol_dataset", client, default_program="psi4", default_driver="energy")
- ds.add_entry("He1", ptl.Molecule.from_data("He -1 0 0\n--\nHe 0 0 1"))
+ ds.add_entry("He1", ptl.Molecule.from_data("He -1 0 0\n--\nHe 0 0 1.2"))
ds.save()
# compute the wavefunction
@@ -517,7 +517,7 @@ def test_dataset_protocols(fractal_compute_server):
assert orbitals.shape == (2, 2)
basis = result.get_wavefunction("basis")
- assert basis == "sto-3g"
+ assert basis.name.lower() == "sto-3g"
def test_reactiondataset_check_state(fractal_compute_server):
