added figures

misc/benchmarks/calibrant_benchmarks.py

@@ -8,45 +8,59 @@
 
 
 def make_VPT_figure(calibrant, temperatures, figure, figure_extent, plot_extent):
-    print(f"Checking {calibrant} Au...")
+    name = str(calibrant).split(" ")[0][1:]
+    print(f"Checking {name}...")
 
     fig = plt.figure(figsize=(6, 4))
-    fig.suptitle(f"{calibrant}")
+    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], plot_extent[1], 101)
+    pressures = np.linspace(plot_extent[0] * 1.0e9, plot_extent[1] * 1.0e9, 101)
     volumes = np.empty_like(pressures)
-    for T in [300., 1473., 2173.]:
+    for T in temperatures:
         for i, P in enumerate(pressures):
-            volumes[i] = (calibrant.volume(P, T) /
-                          molar_volume_from_unit_cell_volume(1., calibrant.params["Z"]))
+            volumes[i] = calibrant.volume(P, T) / molar_volume_from_unit_cell_volume(
+                1.0, calibrant.params["Z"]
+            )
 
-        plt.plot(pressures/1.e9, volumes)
+        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., 1473., 2173.],
-                    "figures/Fei_2007_Au.png",
-                    [0, 139.5, 50, 68], [0, 139.5, 50, 68])
-
-    make_VPT_figure(calibrants.Fei_2007.Pt(),
-                    [300., 1473., 1873.],
-                    "figures/Fei_2007_Pt.png",
-                    [-2, 125, 46.98, 61.02], [0, 125, 47, 61])
-
-    make_VPT_figure(calibrants.Holmes_1989.Pt(),
-                    [300.],
-                    "figures/Holmes_1989_Pt.png",
-                    [-2, 125, 46.98, 61.02], [0, 125, 47, 61])
+    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__":