thermoprops working on python - Need to automatize tests for them and…

… complete API documentation

python/yaeos/core.py

@@ -15,8 +15,10 @@
 class GeModel(ABC):
     """Excess Gibbs (Ge) model abstract class."""
 
-    def ln_gamma(self, moles, temperature):
-        r"""Calculate activity coefficients.
+    def ln_gamma(
+        self, moles, temperature: float, dt: bool = False, dn: bool = False
+    ) -> Union[np.ndarray, tuple[np.ndarray, dict]]:
+        r"""Calculate natural logarithm of activity coefficients.
 
         Calculate :math:`\ln \gamma_i(n,T)` vector.
 
@@ -49,7 +51,108 @@ def ln_gamma(self, moles, temperature):
 
             print(nrtl.ln_gamma([5.0, 5.6], 300.0))
         """
-        return yaeos_c.ln_gamma(self.id, moles, temperature)
+        nc = len(moles)
+
+        dt = np.empty(nc, order="F") if dt else None
+        dn = np.empty((nc, nc), order="F") if dn else None
+
+        res = yaeos_c.ln_gamma_ge(
+            self.id,
+            moles,
+            temperature,
+            dlngamma_dt=dt,
+            dlngamma_dn=dn,
+        )
+
+        if dt is None and dn is None:
+            ...
+        else:
+            res = (res, {"dt": dt, "dn": dn})
+        return res
+
+    def excess_enthalpy(
+        self, moles, temperature: float, dt: bool = False, dn: bool = False
+    ) -> Union[np.ndarray, tuple[np.ndarray, dict]]:
+        """Calculate excess enthalpy [bar L].
+
+        Parameters
+        ----------
+        moles : array_like
+            Moles number vector [mol]
+        temperature : float
+            Temperature [K]
+        dt : bool, optional
+            Calculate temperature derivative, by default False
+        dn : bool, optional
+            Calculate moles derivative, by default False
+
+        Returns
+        -------
+        Union[np.ndarray, tuple[np.ndarray, dict]]
+            Excess enthalpy or tuple with excess enthalpy and derivatives
+            dictionary if any derivative is asked [bar L]
+        """
+        nc = len(moles)
+
+        dt = np.empty(1, order="F") if dt else None
+        dn = np.empty(nc, order="F") if dn else None
+
+        res = yaeos_c.excess_enthalpy_ge(
+            self.id,
+            moles,
+            temperature,
+            het=dt,
+            hen=dn,
+        )
+
+        if dt is None and dn is None:
+            ...
+        else:
+            res = (res, {"dt": dt, "dn": dn})
+
+        return res
+
+    def excess_entropy(
+        self, moles, temperature: float, dt: bool = False, dn: bool = False
+    ) -> Union[np.ndarray, tuple[np.ndarray, dict]]:
+        """Calculate excess entropy [bar L / K].
+
+        Parameters
+        ----------
+        moles : array_like
+            Moles number vector [mol]
+        temperature : float
+            Temperature [K]
+        dt : bool, optional
+            Calculate temperature derivative, by default False
+        dn : bool, optional
+            Calculate moles derivative, by default False
+
+        Returns
+        -------
+        Union[np.ndarray, tuple[np.ndarray, dict]]
+            Excess entropy or tuple with excess entropy and derivatives
+            dictionary if any derivative is asked [bar L / K]
+        """
+        nc = len(moles)
+
+        dt = np.empty(1, order="F") if dt else None
+        dn = np.empty(nc, order="F") if dn else None
+
+        res = yaeos_c.excess_entropy_ge(
+            self.id,
+            moles,
+            temperature,
+            set=dt,
+            sen=dn,
+        )
+
+        if dt is None and dn is None:
+            ...
+        else:
+            res = (res, {"dt": dt, "dn": dn})
+
+        return res
 
     def __del__(self) -> None:
         """Delete the model from the available models list (Fortran side)."""