Examples: Minor tweaks to align to new Molecule object
@@ -9,7 +9,7 @@ water_dimer = portal.data.get_molecule("water_dimer_minima.psimol")
water_dimer_stretch = portal.data.get_molecule("water_dimer_stretch.psimol")
# We can also create a new molecule from canonical strings such as a Psi4 molecule
-helium_dimer = portal.Molecule("He 0 0 -5\n--\nHe 0 0 5", dtype="psi4")
+helium_dimer = portal.Molecule.from_data("He 0 0 -5\n--\nHe 0 0 5", dtype="psi4")
# Add several intermolecular interaction, dimers are automatically fragmented
ds.add_ie_rxn("Water Dimer", water_dimer)
