added first calibrant benchmarks

burnman/calibrants/Fei_2007.py

@@ -33,22 +33,14 @@ def _pressure_Fei_Pt(volume, temperature, params):
             Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
             Pth = thermal_model._thermal_pressure(temperature, volume, params)
 
-            # Electronic pressure
-            Pel = (
-                1.1916e-15 * temperature**4.0
-                - 1.4551e-11 * temperature**3.0
-                + 1.6209e-07 * temperature**2.0
-                + 1.8269e-4 * temperature
-                - 0.069
-            ) * 1.0e09
-
             # Total pressure
-            P = P0 + Pth - Pth0 + Pel
+            P = P0 + Pth - Pth0
 
             return P
 
+        Z = 4.0
         _params_Fei_Pt = {
-            "V_0": 9.0904e-06,
+            "V_0": molar_volume_from_unit_cell_volume(60.38, Z),
             "K_0": 277.0e9,
             "Kprime_0": 5.08,
             "Debye_0": 230.0,
@@ -57,7 +49,7 @@ def _pressure_Fei_Pt(volume, temperature, params):
             "n": 1.0,
             "T_0": 300.0,
             "P_0": 0.0,
-            "Z": 4.0,
+            "Z": Z,
         }
 
         Calibrant.__init__(self, _pressure_Fei_Pt, "pressure", _params_Fei_Pt)
@@ -86,17 +78,18 @@ def _pressure_Fei_Au(volume, temperature, params):
 
             return P
 
+        Z = 4.0
         _params_Fei_Au = {
-            "V_0": molar_volume_from_unit_cell_volume(67.850, 4.0),
+            "V_0": molar_volume_from_unit_cell_volume(67.850, Z),
             "K_0": 167.0e9,
-            "Kprime_0": 6.00,
+            "Kprime_0": 6.0,
             "Debye_0": 170.0,
             "grueneisen_0": 2.97,
             "q_0": 0.6,
             "n": 1.0,
             "T_0": 300.0,
             "P_0": 0.0,
-            "Z": 4.0,
+            "Z": Z,
         }
 
         Calibrant.__init__(self, _pressure_Fei_Au, "pressure", _params_Fei_Au)

burnman/calibrants/Holmes_1989.py

@@ -32,12 +32,14 @@ def _pressure(volume, temperature, params):
 
             return P_300 + params["alpha_T"] * params["beta_T"] * (temperature - 300.0)
 
+        Z = 4.0
         _params = {
-            "V_0": molar_volume_from_unit_cell_volume(60.38, 4.0),
+            "V_0": molar_volume_from_unit_cell_volume(60.38, Z),
             "beta_T": 798.31e9 / 3.0,
             "eta": 7.2119,
             "beta_prime_T": (7.2119 / 1.5) + 1.0,
             "alpha_T": 2.61e-5,
+            "Z": Z,
         }
 
         Calibrant.__init__(self, _pressure, "pressure", _params)

misc/benchmarks/calibrant_benchmarks.py

@@ -0,0 +1,67 @@
+from __future__ import absolute_import
+
+import numpy as np
+import matplotlib.pyplot as plt
+import matplotlib.image as mpimg
+from burnman import calibrants
+from burnman.tools.unitcell import molar_volume_from_unit_cell_volume
+
+
+def make_VPT_figure(calibrant, temperatures, figure, figure_extent, plot_extent):
+    name = str(calibrant).split(" ")[0][1:]
+    print(f"Checking {name}...")
+
+    fig = plt.figure(figsize=(6, 4))
+    fig.suptitle(f"{name}")
+
+    ax = [fig.add_subplot(1, 1, 1)]
+
+    fig1 = mpimg.imread(figure)
+    ax[0].imshow(fig1, extent=figure_extent, aspect="auto")
+
+    pressures = np.linspace(plot_extent[0] * 1.0e9, plot_extent[1] * 1.0e9, 101)
+    volumes = np.empty_like(pressures)
+    for T in temperatures:
+        for i, P in enumerate(pressures):
+            volumes[i] = calibrant.volume(P, T) / molar_volume_from_unit_cell_volume(
+                1.0, calibrant.params["Z"]
+            )
+
+        plt.plot(pressures / 1.0e9, volumes)
+
+    ax[0].set_xlim(plot_extent[0], plot_extent[1])
+    ax[0].set_ylim(plot_extent[2], plot_extent[3])
+    plt.show()
+
+
+def check_figures():
+    make_VPT_figure(
+        calibrants.Fei_2007.Au(),
+        [300.0, 1473.0, 2173.0],
+        "figures/Fei_2007_Au.png",
+        [0, 139.5, 50, 68],
+        [0, 139.5, 50, 68],
+    )
+
+    make_VPT_figure(
+        calibrants.Fei_2007.Pt(),
+        [300.0, 1473.0, 1873.0],
+        "figures/Fei_2007_Pt.png",
+        [-2, 125, 46.98, 61.02],
+        [0, 125, 47, 61],
+    )
+
+    V_0 = calibrants.Holmes_1989.Pt().params[
+        "V_0"
+    ] / molar_volume_from_unit_cell_volume(1.0, 4)
+    make_VPT_figure(
+        calibrants.Holmes_1989.Pt(),
+        [300.0],
+        "figures/Holmes_1989_Pt.png",
+        [0, 600, 0.6 * V_0, 1.1 * V_0],
+        [0, 600, 0.6 * V_0, 1.1 * V_0],
+    )
+
+
+if __name__ == "__main__":
+    check_figures()