added tests

Author: bobmyhill

Readme.md

@@ -1,6 +1,6 @@
 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.14238360.svg)](https://doi.org/10.5281/zenodo.14238360)
 [![DOI](https://joss.theoj.org/papers/10.21105/joss.05389/status.svg)](https://doi.org/10.21105/joss.05389)
-[![coverage](https://img.shields.io/badge/coverage-%3E84%25-green")](https://github.com/geodynamics/burnman/actions/workflows/coverage.yml)
+[![coverage](https://img.shields.io/badge/coverage-%3E86%25-green")](https://github.com/geodynamics/burnman/actions/workflows/coverage.yml)
 
 # BurnMan - a Python toolkit for planetary geophysics, geochemistry and thermodynamics
 

tests/test_eos.py

@@ -7,6 +7,7 @@
 
 import burnman
 from burnman import minerals
+from burnman.eos import debye
 from burnman.utils.chemistry import dictionarize_formula, formula_mass
 
 
@@ -415,7 +416,17 @@ def test_energy_derivatives(self):
             }
         )
 
-        eoses = ["bm3", "bm4", "vinet", "mt", "morse", "rkprime"]
+        eoses = [
+            "bm3",
+            "bm4",
+            "vinet",
+            "mt",
+            "morse",
+            "rkprime",
+            "macaw",
+            "spock",
+            "murnaghan",
+        ]
 
         calculated = []
         derivative = []
@@ -424,12 +435,12 @@ def test_energy_derivatives(self):
             burnman.Mineral.__init__(m)
 
             P_0 = 10.0e9
-            dP = 1000.0
+            dP = 10000.0
             pressures = [P_0 - 0.5 * dP, P_0, P_0 + 0.5 * dP]
             temperatures = [0.0, 0.0, 0.0]
 
-            E, G, H, A, V = m.evaluate(
-                ["molar_internal_energy", "gibbs", "H", "helmholtz", "V"],
+            E, G, H, A, V, KT = m.evaluate(
+                ["molar_internal_energy", "gibbs", "H", "helmholtz", "V", "K_T"],
                 pressures,
                 temperatures,
             )
@@ -438,9 +449,34 @@ def test_energy_derivatives(self):
             derivative.append(-(E[2] - E[0]) / (V[2] - V[0]))
             calculated.append(V[1])
             derivative.append((G[2] - G[0]) / dP)
+            calculated.append(-V[1] / KT[1])
+            derivative.append((V[2] - V[0]) / dP)
 
         self.assertArraysAlmostEqual(calculated, derivative)
 
+    def test_debye(self):
+        T = 500.0
+        debye_T = 200.0
+        n = 3.0
+
+        dT = 0.001
+
+        Cv = debye.molar_heat_capacity_v(T, debye_T, n)
+        S = debye.entropy(T, debye_T, n)
+        Cv2 = (
+            debye.thermal_energy(T + dT / 2.0, debye_T, n)
+            - debye.thermal_energy(T - dT / 2.0, debye_T, n)
+        ) / dT
+        S2 = (
+            -(
+                debye.helmholtz_free_energy(T + dT / 2.0, debye_T, n)
+                - debye.helmholtz_free_energy(T - dT / 2.0, debye_T, n)
+            )
+            / dT
+        )
+        self.assertAlmostEqual(Cv, Cv2)
+        self.assertAlmostEqual(S, S2)
+
     def test_pressure_finding(self):
         with warnings.catch_warnings(record=True) as w:
             warnings.simplefilter("always")

tests/test_eos_consistency.py

@@ -48,6 +48,32 @@ def test_SLB_2022(self):
             check_eos_consistency(burnman.minerals.SLB_2022.almandine(), P, T), True
         )
 
+    def test_DKS_liquid(self):
+        P = 10.0e9
+        T = 3000.0
+        self.assertEqual(
+            check_eos_consistency(
+                burnman.minerals.DKS_2013_liquids.Mg3Si2O7_liquid(),
+                P,
+                T,
+                including_shear_properties=False,
+            ),
+            True,
+        )
+
+    def test_DKS_solid(self):
+        P = 10.0e9
+        T = 3000.0
+        self.assertEqual(
+            check_eos_consistency(
+                burnman.minerals.DKS_2013_solids.periclase(),
+                P,
+                T,
+                including_shear_properties=False,
+            ),
+            True,
+        )
+
     def test_modifier(self):
         P = 10.0e9
         T = 3000.0

tests/test_polytope.py

@@ -12,9 +12,18 @@
 from burnman.tools.polytope import solution_polytope_from_endmember_occupancies
 from burnman.tools.polytope import simplify_composite_with_composition
 from burnman import MaterialPolytope
+from burnman.classes.polytope import SimplexGrid
 
 
 class polytope(BurnManTest):
+    def test_simplex(self):
+        simplex = SimplexGrid(3, 4)
+        grid_list = np.array(simplex.grid(generate_type="list"))
+        grid_array = simplex.grid(generate_type="array")
+
+        self.assertArraysAlmostEqual(grid_list[-1], grid_array[-1])
+        self.assertTrue(simplex.n_points() == len(grid_array))
+
     def test_polytope_from_charge_balance(self):
         bdg_poly = solution_polytope_from_charge_balance(
             [[2, 2, 3, 3], [3, 3, 4]], 6, return_fractions=False
@@ -38,6 +47,26 @@ def test_solution_polytope_from_endmember_occupancies(self):
             )
         )
 
+        self.assertTrue(len(gt.solution_model.endmember_occupancies) == 5)
+        self.assertTrue(len(gt_poly.independent_endmember_occupancies) == 5)
+
+        self.assertTrue(len(gt.solution_model.endmember_occupancies[0]) == 9)
+        self.assertTrue(len(gt_poly.endmember_occupancies[0]) == 9)
+        self.assertTrue(len(gt_poly.independent_endmember_occupancies[0]) == 9)
+
+        self.assertTrue(gt_poly.n_endmembers == 7)
+        self.assertTrue(len(gt_poly.limits) == 14)
+
+        self.assertTrue(len(gt_poly.independent_endmember_limits) == 6)
+        self.assertTrue(len(gt_poly.independent_endmember_limits[0]) == 5)
+
+        grid1 = gt_poly.grid(2, grid_type="independent endmember proportions")
+        self.assertTrue(len(grid1) == 7)
+        self.assertTrue(len(grid1[0]) == 5)
+        grid2 = gt_poly.grid(2, grid_type="site occupancies")
+        self.assertTrue(len(grid2) == 7)
+        self.assertTrue(len(grid2[0]) == 9)
+
     def test_simplify_composite(self):
         gt = SLB_2011.garnet()
         ol = SLB_2011.mg_fe_olivine()