Add files via upload

added .gitignore
added test file
removed some debug lines

Author: fractalsbyx

.gitignore

@@ -0,0 +1,2 @@
+__pycache__
+.venv

BinarySystems.py

@@ -115,7 +115,6 @@ def fit_phase(self, xdata, Gdata, kwellmax=1e9):
             kwell to be used when fitting a line compound
         """
         if len(xdata) > 2:
-            plt.plot(xdata, Gdata, '-')
             (a, b, c), _ = curve_fit(self.functional_form, xdata, Gdata,
                                      bounds=([0, -np.inf, -np.inf], [2.0 * kwellmax, np.inf, np.inf]))
             print(a, b, c)
@@ -517,7 +516,6 @@ def __init__(self, parameter_dict={"a0":1.0,"a1":0.0,"b0":0.0,"b1":1.0,"c0":0.0,
 
     def fit_from_isothermal(self, xdata, Gdata, kwellmax=1e9):
         if len(xdata) > 2:
-            plt.plot(xdata, Gdata, '-')
             (a, b, c), _ = curve_fit(self.functional_form, xdata, Gdata,
                                      bounds=([0, -np.inf, -np.inf], [2.0 * kwellmax, np.inf, np.inf]))
             print(a, b, c)

BinaryTests.py

@@ -0,0 +1,46 @@
+# TDB Test AlCu
+############################################################
+import BinarySystems as BS
+import matplotlib.pyplot as plt
+from pycalphad import Database
+tdb_file = "AlCu.TDB"
+db = Database(tdb_file)
+# pycalphad uses capitalized elements
+elements = ["AL", "CU"]
+component = "CU"
+temperature = 800.0
+
+AlCu_Sys = BS.BinaryIsothermalDiscreteSystem()
+AlCu_Sys.fromTDB(db, elements, component, temperature)
+AlCu_Fit = BS.BinaryIsothermal2ndOrderSystem()
+AlCu_Fit.from_discrete_near_equilibrium(AlCu_Sys, x=0.3)
+
+print(AlCu_Fit.phases)
+plt.plot(AlCu_Sys.phases['FCC_A1'].xdata,
+         AlCu_Fit.phases['FCC_A1_0'].free_energy(AlCu_Sys.phases['FCC_A1'].xdata),
+         linestyle='-', color='tab:orange',
+         label="Phase 1 Fit",linewidth=2)
+
+plt.plot(AlCu_Sys.phases['FCC_A1'].xdata,
+         AlCu_Sys.phases['FCC_A1'].Gdata,
+         linestyle='-', color='k',
+         label="Phase 1 Fit",linewidth=1)
+#plt.plot(AlCu_Sys.phases['AL2CU_C16'].xdata,
+#         AlCu_Fit.phases['AL2CU_C16'].free_energy(AlCu_Sys.phases['AL2CU_C16'].xdata),
+#         linestyle='-', color='tab:green',
+#         label="Phase 1 Fit",linewidth=2)
+#
+#plt.plot(AlCu_Sys.phases['AL2CU_C16'].xdata,
+#         AlCu_Sys.phases['AL2CU_C16'].Gdata,
+#         linestyle='-', color='k',
+#         label="Phase 1 Fit",linewidth=1)
+
+#plt.ylim([-56000,-47000])
+plt.xlim([0,1])
+plt.xticks([])
+#plt.yticks([])
+
+############################################################
+
+# Test B
+############################################################