Fixed problems with unit conversion involving moles.

molssi-seamm · Apr 15, 2020 · 17ad269 · 17ad269
1 parent c98fc8a
commit 17ad269
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/packmol_step/packmol.py b/packmol_step/packmol.py
@@ -340,7 +340,7 @@ def calculate(
         for element in elements:
             tmp_mass += mendeleev.element(element).mass
         molecular_mass = tmp_mass * ureg.g / ureg.mol  # g/mol
-        molecular_mass.ito('kg/mole')
+        molecular_mass.ito('kg')
 
         n_parameters = 0
         if size is not None:
@@ -420,7 +420,7 @@ def calculate(
                     n_molecules = 1
                 n_atoms = n_molecules * n_atoms_per_molecule
                 n_moles = n_molecules / ureg.N_A
-                mass = n_moles * molecular_mass
+                mass = n_molecules * molecular_mass
                 volume = mass / density
             elif n_moles is not None:
                 n_molecules = int(round(n_moles * ureg.N_A))