Code cleanup

CalebBell · Dec 13, 2024 · 7642f4c · 7642f4c
1 parent 95d21fe
commit 7642f4c
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Showing 5 changed files with 16 additions and 5 deletions.
diff --git a/tests/Data/joback_log_good_sorted.txt b/tests/Data/joback_log_good_sorted.txt
@@ -2321,7 +2321,6 @@ Did not match all atoms present	110690-43-2	CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC
 Did not match all atoms present	1107-00-2	C1=CC2=C(C=C1C(C3=CC4=C(C=C3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)C(=O)OC2=O	{16: 6, 28: 4, 4: 3, 14: 6}
 Did not match all atoms present	1107-69-3	C/C(=N\NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	{1: 1, 34: 2, 38: 4, 6: 1, 7: 1, 14: 6, 31: 2}
 Did not match all atoms present	110720-66-6	[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Ca+2]	{24: 2, 3: 2, 20: 2}
-Did not match all atoms present	11073-85-1	[Ge].[Te]	{}
 Did not match all atoms present	110735-99-4	C(COC(=O)CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]	{2: 5, 3: 1, 4: 12, 16: 26, 28: 2, 29: 3}
 Did not match all atoms present	110736-41-9	O.O.O.[Fe].[Fe]	{}
 Did not match all atoms present	11075-28-8	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCC(CCl)O)NCC(CCl)O	{2: 4, 3: 2, 14: 6, 17: 2, 20: 2, 25: 2, 31: 2}

diff --git a/tests/test_chemical.py b/tests/test_chemical.py
@@ -292,7 +292,7 @@ def test_H_Chemical():
 @pytest.mark.meta_Chemical
 @pytest.mark.deprecated
 def test_all_chemicals():
-    for i in pubchem_db.CAS_index.values():
+    for i in pubchem_db:
         c = Chemical(i.CASs)
         print(i.CASs)
 

diff --git a/tests/test_heat_capacity.py b/tests/test_heat_capacity.py
@@ -874,6 +874,7 @@ def test_JANAF_fit_carbon_exists():
 
 @pytest.mark.slow
 @pytest.mark.fuzz
+@pytest.mark.meta_T_dept
 def test_locked_integral():
     obj = HeatCapacityGas(load_data=False, CASRN="7732-18-5", similarity_variable=0.16652530518537598, MW=18.01528,
                           extrapolation="linear", method="POLY_FIT",
@@ -888,6 +889,7 @@ def test_locked_integral():
 
 @pytest.mark.slow
 @pytest.mark.fuzz
+@pytest.mark.meta_T_dept
 def test_locked_integral_over_T():
     obj = HeatCapacityGas(load_data=False, CASRN="7732-18-5", similarity_variable=0.16652530518537598, MW=18.01528, extrapolation="linear", method="POLY_FIT", poly_fit=(50.0, 1000.0, [5.543665000518528e-22, -2.403756749600872e-18, 4.2166477594350336e-15, -3.7965208514613565e-12, 1.823547122838406e-09, -4.3747690853614695e-07, 5.437938301211039e-05, -0.003220061088723078, 33.32731489750759]))
 
@@ -899,3 +901,12 @@ def to_int(T):
         quad_ans = quad(to_int, T1, T2)[0]
         analytical_ans = obj.T_dependent_property_integral_over_T(T1, T2)
         assert_close(quad_ans, analytical_ans, rtol=1e-5)
+
+@pytest.mark.meta_T_dept
+def test_heat_capacity_interp1d_removed_extrapolation_method_compatibility():
+    EtOH = HeatCapacityGas(CASRN='64-17-5', similarity_variable=0.1953615, MW=46.06844, extrapolation='interp1d', method='POLING_POLY')
+    assert_close(EtOH(EtOH.Tmin - 10), 37.421995400002054)
+    assert_close(EtOH(EtOH.Tmax + 10), 142.81153700770574)
+    EtOH = HeatCapacityGas(CASRN='64-17-5', similarity_variable=0.1953615, MW=46.06844, extrapolation='interp1d|interp1d', method='POLING_POLY')
+    assert_close(EtOH(EtOH.Tmin - 10), 37.421995400002054)
+    assert_close(EtOH(EtOH.Tmax + 10), 142.81153700770574)    
diff --git a/thermo/electrochem.py b/thermo/electrochem.py
@@ -749,8 +749,6 @@ def Laliberte_heat_capacity_mix(T, ws, a1s, a2s, a3s, a4s, a5s, a6s):
         Temperature of fluid [K]
     ws : array
         Weight fractions of fluid components other than water
-    CASRNs : array
-        CAS numbers of the fluid components other than water
 
     Returns
     -------
@@ -798,7 +796,7 @@ def Laliberte_heat_capacity(T, ws, CASRNs):
         Temperature of fluid [K]
     ws : array
         Weight fractions of fluid components other than water
-    CASRNs : array
+    CASRNs : list[str]
         CAS numbers of the fluid components other than water
 
     Returns

diff --git a/thermo/utils/t_dependent_property.py b/thermo/utils/t_dependent_property.py
@@ -4264,6 +4264,9 @@ def extrapolation(self):
 
     @extrapolation.setter
     def extrapolation(self, extrapolation):
+        # backwards compatibility
+        if extrapolation is not None:
+            extrapolation = extrapolation.replace('interp1d', 'linear')
         self._extrapolation = extrapolation
         if extrapolation is None:
             self.extrapolation_split = False