Add examples/silicon/profile.py

examples/silicon/profile.py

@@ -0,0 +1,95 @@
+# %%
+from qha.calculator import Calculator, SamePhDOSCalculator, DifferentPhDOSCalculator
+from qha.basic_io.out import (
+    save_x_tp,
+    save_x_tv,
+    save_to_output,
+    make_starting_string,
+    make_tp_info,
+    make_ending_string,
+)
+from qha.settings import from_yaml
+from qha.thermodynamics import *
+
+# %%
+user_settings = {}
+file_settings = "settings.yaml"
+settings = from_yaml(file_settings)
+
+for key in (
+    "input",
+    "calculation",
+    "thermodynamic_properties",
+    "static_only",
+    "energy_unit",
+    "T_MIN",
+    "NT",
+    "DT",
+    "DT_SAMPLE",
+    "P_MIN",
+    "NTV",
+    "DELTA_P",
+    "DELTA_P_SAMPLE",
+    "volume_ratio",
+    "order",
+    "p_min_modifier",
+    "T4FV",
+    "output_directory",
+    "high_verbosity",
+):
+    try:
+        user_settings.update({key: settings[key]})
+    except KeyError:
+        continue
+
+# %%
+calculation_type = user_settings["calculation"].lower()
+if calculation_type == "single":
+    calc = Calculator(user_settings)
+    print("You have single-configuration calculation assumed.")
+elif calculation_type == "same phonon dos":
+    calc = SamePhDOSCalculator(user_settings)
+    print("You have multi-configuration calculation with the same phonon DOS assumed.")
+elif calculation_type == "different phonon dos":
+    calc = DifferentPhDOSCalculator(user_settings)
+    print("You have multi-configuration calculation with different phonon DOS assumed.")
+else:
+    raise ValueError(
+        "The 'calculation' in your settings in not recognized! It must be one of:"
+        "'single', 'same phonon dos', 'different phonon dos'!"
+    )
+
+# %%
+calc.read_input()
+
+# %%
+calc.vib_ry()
+
+# %%
+calc.refine_grid()
+
+# %%
+calc.thermodynamic_potentials()
+
+# %%
+# calc.cv_tv_au()
+
+# %%
+calc.cp_tp_jmolk()
+
+# %%
+# calc.f_tp_ry()
+
+# # %%
+# calc.bt_tv_au()
+
+# # %%
+# calc.bt_tp_au()
+
+# # %%
+# calc.bt_tp_gpa()
+
+# # %%
+# calc.alpha_tp()
+
+