Merge pull request #117 from ICAMS/fix_liquid_nan

prevent div by 0 in liquid
ICAMS · Mar 5, 2024 · b66106e · b66106e
2 parents 2a868ba + 8d0ec3c
commit b66106e
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/calphy/integrators.py b/calphy/integrators.py
@@ -576,7 +576,8 @@ def get_ideal_gas_fe(temp, rho, natoms, mass, concentration):
 
     fe = 0
     for count, conc in enumerate(concentration):
-        fe += conc*(3*np.log(omega[count]) + np.log(rho) -1 + np.log(conc))
+        if concentration[count] > 0:
+            fe += conc*(3*np.log(omega[count]) + np.log(rho) -1 + np.log(conc))
 
     #return prefactor*(ta + tb + (1/(2*natoms))*np.log(2*np.pi*natoms))
     return prefactor*fe