change tol

Author: bobmyhill

burnman/tools/equilibration.py

@@ -218,7 +218,14 @@ def F(
     :returns: The vector corresponding to F(x).
     :rtype: numpy.array
     """
-
+    if any(x == np.nan):
+        raise Exception(
+            f"Parameter values include np.nan for \n{assemblage}\n"
+            f"Equality constraints: {equality_constraints}\n"
+            f"Compositional vector: {reduced_composition_vector}\n"
+            "Free compositional vectors: "
+            f"{reduced_free_composition_vectors}."
+        )
     set_compositions_and_state_from_parameters(assemblage, x)
     new_endmember_amounts = get_endmember_amounts(assemblage)
 

misc/benchmarks/slb_2024_benchmarks.py

@@ -190,9 +190,9 @@ def check_fig_3_fcc_ferric_fper():
 
     composition = {"Fe": 1.0, "O": 1.0}
     assemblage = Composite([bcc, fper, mag], [0.5, 0.49, 0.01])
-    fper.set_composition([0.05, 0.0, 0.95])
+    fper.set_composition([0.04, 0.01, 0.95])
     equality_constraints = [["P", 1.0e5], ["phase_fraction", (mag, 0.0)]]
-    sol = equilibrate(composition, assemblage, equality_constraints, tol=1.0e-5)
+    sol = equilibrate(composition, assemblage, equality_constraints)
     T_a_wu_mag = sol[0].assemblage.temperature
     print(f"BCC-fper-mag triple point at 1 bar: {T_a_wu_mag:.2f} K")