Merge pull request #203 from newcleo-dev-team/188_contamination_tests…

…_in_common

188 contamination tests in common

lbh15/_lbh15.py

@@ -13,6 +13,7 @@
 from typing import List
 from typing import Tuple
 from typing import Union
+import numpy as np
 from scipy.constants import atm
 from scipy.optimize import fsolve
 from .properties.interface import PropertyInterface
@@ -232,6 +233,8 @@ def check_temperature(self, T: float) -> Tuple[bool, str]:
                 to the temperature check
         """
         # Manage acceptable value
+        if np.isnan(T):
+            return True, ""
         if self.T_m0 < T < self.T_b0:
             return True, ""
         # Manage value outside the acceptable range
@@ -423,6 +426,12 @@ def __compute_T(self, input_value: float, input_property: str) -> float:
                                     f"{input_property}! The temperature "
                                     "value can not be computed!")
 
+        # Check if the correlation is constant
+        if self.__properties[input_property].is_constant():
+            raise ValueError(f"The property {input_property} is "
+                             "constant. The temperature value "
+                             "can not be computed !")
+
         def function_to_solve(T: float, target: float) -> float:
             return function_of_T(T, self.__p) - target
 
@@ -442,7 +451,9 @@ def function_to_solve(T: float, target: float) -> float:
             index = (self._roots_to_use[input_property]
                      if input_property in self._roots_to_use else 0)
             res, _, ier, msg = fsolve(function_to_solve,
-                                      x0=[self._guess, 3*self._guess],
+                                      x0=[k*self._guess for k in
+                                          self.__properties[input_property]
+                                          .guess_helper(input_value)],
                                       args=(input_value), xtol=1e-10,
                                       full_output=True)
         # Raise an exception in case the solver did not converge

lbh15/lbe.py

@@ -85,7 +85,8 @@ class LBE(LiquidMetalInterface):
          'gamma_Po': 'ohno2006', 'P_PbI2': 'knacke1991',
          'K_PbI2': 'knacke1991', 'gamma_Cs': 'lbh15'}
     _correlations_to_use: Dict[str, str] = copy.deepcopy(_default_corr_to_use)
-    _roots_to_use: Dict[str, int] = {'cp': 0}
+    _roots_to_use: Dict[str, int] = {'cp': 0, 'P_PbI2': 0, 'K_PbI2': 0,
+                                     'K_Cs': 0}
     _custom_properties_path: Dict[str, List[str]] = {}
     _available_properties_dict: Dict[str, PropertyInterface] = {}
     _available_correlations_dict: Dict[str, List[str]] = {}

lbh15/lead.py

@@ -95,7 +95,8 @@ class Lead(LiquidMetalInterface):
          'lim_cr': "gosse2014", 'P_PbI2': 'knacke1991',
          'K_PbI2': 'knacke1991'}
     _correlations_to_use: Dict[str, str] = copy.deepcopy(_default_corr_to_use)
-    _roots_to_use: Dict[str, int] = {'cp': 0}
+    _roots_to_use: Dict[str, int] = {'cp': 0, 'P_PbI2': 0, 'K_PbI2': 0,
+                                     'K_PbCs': 1, 'P_PbCs': 1}
     _custom_properties_path: Dict[str, List[str]] = {}
     _available_properties_dict: Dict[str, PropertyInterface] = {}
     _available_correlations_dict: Dict[str, List[str]] = {}

lbh15/properties/bismuth_properties.py

@@ -382,6 +382,24 @@ def correlation(self, T: float, p: float = atm,
         """
         return 118.2 + 5.934e-3*T + 7.183e6/T/T
 
+    def guess_helper(self, property_value: float) -> List[float]:
+        """
+        Returns the coefficient values applied to the temperature initial
+        guess if the correlation is non injective. The return type is `None`
+        if the correlation is injective.
+
+        Parameters
+        ----------
+        property_value : float
+            value of the specific heat capacity in :math:`[J/(kg \\cdot K)]`
+            
+        Returns
+        -------
+        List[float]:
+            Temperature initial guess' coefficients
+        """
+        return [1, 3]
+
     @property
     def correlation_name(self) -> str:
         """
@@ -607,3 +625,4 @@ def description(self) -> str:
         str : Thermal conductivity description
         """
         return f"Liquid bismuth {self.long_name}"
+

lbh15/properties/bismuth_thermochemical_properties/bismuth_contamination.py

@@ -201,7 +201,7 @@ def range(self) -> List[float]:
         List[float] : Temperature validity range of the BiI3 Iodide
         vapour pressure correlation function
         """
-        return [682.0, T_b0]
+        return [T_m0, T_b0]
 
 
 class BismuthCaesiumActivityCoefficientGverdtsiteli1984(PropertyInterface):
@@ -234,6 +234,17 @@ def correlation(self, T: float, p: float = atm,
         """
         return np.power(10, -2.5)
 
+    def is_constant(self) -> bool:
+        """
+        Returns True if the correlation returns a constant value, 
+        False otherwise.
+
+        Returns
+        -------
+        bool
+        """
+        return True
+
     @property
     def name(self) -> str:
         """

lbh15/properties/interface.py

@@ -108,6 +108,35 @@ def initialization_helper(self,
         """
         return None
 
+    def guess_helper(self,
+                     property_value: float) -> Union[List[float], None]:
+        """
+        Returns the coefficient values applied to the temperature initial
+        guess if the correlation is non injective. The return type is `None`
+        if the correlation is injective.
+
+        Parameters
+        ----------
+        property_value : float
+            value of the property
+
+        Returns
+        -------
+        None
+        """
+        return None
+
+    def is_constant(self) -> bool:
+        """
+        Returns True if the correlation returns a constant value,
+        False otherwise.
+
+        Returns
+        -------
+        bool
+        """
+        return False
+
     def info(self, T: float, p: float = atm,
              print_info: bool = True, n_tab: int = 0) -> Union[None, str]:
         """

lbh15/properties/lbe_properties.py

@@ -371,6 +371,24 @@ def correlation(self, T: float, p: float = atm,
         """
         return 164.8 - T * (3.94e-2 - 1.25e-5 * T) - 4.56e5 / T / T
 
+    def guess_helper(self, property_value: float) -> List[float]:
+        """
+        Returns the coefficient values applied to the temperature initial
+        guess if the correlation is non injective. The return type is `None`
+        if the correlation is injective.
+
+        Parameters
+        ----------
+        property_value : float
+            value of the specific heat capacity in :math:`[J/(kg \\cdot K)]`
+
+        Returns
+        -------
+        List[float]:
+            Temperature initial guess' coefficients
+        """
+        return [1, 3]
+
     @property
     def correlation_name(self) -> str:
         """