change tol

Author: bobmyhill

burnman/tools/equilibration.py

@@ -163,12 +163,7 @@ def set_compositions_and_state_from_parameters(assemblage, parameters):
         else:
             i += 1
 
-    if not np.all(phase_amounts > -1.0e-8):
-        raise Exception(
-            f"Phase amounts should be >-1.0e-8 but they are {repr(phase_amounts)}.\n"
-            f"Parameters: {repr(parameters)}.\n"
-            f"{repr(assemblage)}."
-        )
+    assert np.all(phase_amounts > -1.0e-8)
     phase_amounts = np.abs(phase_amounts)
     assemblage.n_moles = sum(phase_amounts)
     assemblage.set_fractions(phase_amounts / assemblage.n_moles)

misc/benchmarks/slb_2024_benchmarks.py

@@ -183,16 +183,17 @@ def check_fig_3_fcc_ferric_fper():
     fper = SLB_2024.ferropericlase()
     mag = SLB_2024.smag()
 
+    fper.set_composition([0.0, 0.95, 0.01, 0.0, 0.04])
+
     assemblage = simplify_composite_with_composition(
         Composite([fper]), {"Fe": 1.0, "O": 1.1}
     )
     fper = assemblage.phases[0]
 
     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])
     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")