Version 0.1.25 release

setup.py

@@ -53,7 +53,7 @@
   name = 'thermo',
   packages = ['thermo'],
   license='MIT',
-  version = '0.1.24',
+  version = '0.1.25',
   description = 'Chemical properties component of Chemical Engineering Design Library (ChEDL)',
   author = 'Caleb Bell',
   install_requires=['fluids', 'scipy', 'pandas', 'coolprop'],
@@ -64,7 +64,7 @@
   platforms=["Windows", "Linux", "Mac OS", "Unix"],
   author_email = 'Caleb.Andrew.Bell@gmail.com',
   url = 'https://github.com/CalebBell/thermo',
-  download_url = 'https://github.com/CalebBell/thermo/tarball/0.1.24',
+  download_url = 'https://github.com/CalebBell/thermo/tarball/0.1.25',
   keywords = ['chemical engineering', 'chemistry', 'mechanical engineering', 
   'thermodynamics', 'databases', 'cheminformatics'],
   classifiers = classifiers,

tests/test_eos.py

@@ -853,6 +853,7 @@ def dV_dP(P, T, eos, order=0, phase=True, Tc=507.6, Pc=3025000., omega=0.2975):
     assert allclose_variable(x, y, limits=[.02, .04, .04, .05, .15, .45, .95],
                             rtols=[1E-2, 1E-3, 1E-4, 1E-5, 1E-6, 1E-7, 1E-9])
 
+@pytest.mark.slow
 def test_fuzz_Psat():
     from thermo import eos
     eos_list = list(eos.__all__); eos_list.remove('GCEOS')
@@ -878,20 +879,21 @@ def test_fuzz_Psat():
             rerr = (e.fugacity_l - e.fugacity_g)/e.fugacity_g
             x.append(rerr)
 
-    # Assert the average error is under 0.01%
+    # Assert the average error is under 0.04%
     assert sum(abs(np.array(x)))/len(x) < 1E-4
 
     # Test Polish is working, and that its values are close to the polynomials
     Psats_solved = []
     Psats_poly = []
     for eos in range(len(eos_list)):
-        for T in np.linspace(0.4*Tc, Tc*.99, 30):
+        for T in np.linspace(0.4*Tc, Tc*.99, 50):
             e = globals()[eos_list[eos]](Tc=Tc, Pc=Pc, omega=omega, T=T, P=1E5)
             Psats_poly.append(e.Psat(T))
             Psats_solved.append(e.Psat(T, polish=True))
     assert_allclose(Psats_solved, Psats_poly, rtol=1E-4)
 
-
+
+@pytest.mark.slow
 def test_fuzz_dPsat_dT():
     from thermo import eos
     eos_list = list(eos.__all__); eos_list.remove('GCEOS')

tests/test_refractivity.py

@@ -23,18 +23,20 @@
 from numpy.testing import assert_allclose
 import pytest
 import pandas as pd
+import numpy as np
 from thermo.refractivity import *
 
 def test_refractivity_CRC():
     assert_allclose(CRC_RI_organic['RI'].sum(), 6602.78821)
     assert_allclose(CRC_RI_organic['RIT'].sum(), 1304152.35)
 
 def test_refractivity_general():
-    tot = sum([refractive_index(i)[0] for i in  CRC_RI_organic.index.values])
-    assert_allclose(tot, 6602.78821)
-
-    tot = pd.DataFrame([refractive_index(i)[1] for i in CRC_RI_organic.index.values])[0].sum()
-    assert_allclose(tot, 1304152.35)
+    mat = np.array([refractive_index(i) for i in  CRC_RI_organic.index.values])
+    Ts = mat[:,1]
+    # Test refractive index sum
+    assert_allclose(mat[:,0].sum(), 6602.78821)
+    # Test temperature sum
+    assert_allclose(Ts[~np.isnan(Ts)].sum(), 1304152.35)
 
     vals = refractive_index(CASRN='64-17-5')
     assert_allclose(vals, (1.3611, 293.15))

tests/test_temperature.py

@@ -47,15 +47,15 @@ def test_conversion():
 
     mid_scales = ['ITS-90', 'ITS-68', 'ITS-48']
 
-    for Ti in range(100, 1000, 10):
+    for Ti in range(100, 1000, 200):
         for scale1 in mid_scales:
             for scale2 in mid_scales:
                 T = T_converter(Ti, scale1, scale2)
                 assert_allclose(T_converter(T, scale2, scale1), Ti, rtol=1e-6)
 
     low_scales = ['ITS-90', 'ITS-68', 'ITS-76']
 
-    for Ti in range(15, 27, 1):
+    for Ti in range(15, 27, 2):
         for scale1 in low_scales:
             for scale2 in low_scales:
                 T = T_converter(Ti, scale1, scale2)

thermo/__init__.py

@@ -136,4 +136,4 @@
 __all__.extend(volume.__all__)
 
 
-__version__ = '0.1.24'
+__version__ = '0.1.25'

thermo/chemical.py

@@ -635,14 +635,12 @@ def set_constants(self):
         self.conductivity, self.conductivityT = conductivity(CASRN=self.CAS, Method=self.conductivity_source)
 
     def set_eos(self, T, P, eos=PR):
-        if all((self.Tc, self.Pc, self.omega)):
-            try:
-                self.eos = eos(T=T, P=P, Tc=self.Tc, Pc=self.Pc, omega=self.omega)
-            except:
-                # Handle overflow errors and so on
-                self.eos = GCEOS_DUMMY(T=T, P=P)
-        else:
+        try:
+            self.eos = eos(T=T, P=P, Tc=self.Tc, Pc=self.Pc, omega=self.omega)
+        except:
+            # Handle overflow errors and so on
             self.eos = GCEOS_DUMMY(T=T, P=P)
+
     @property
     def eos(self):
         r'''Equation of state object held by the chemical; used to calculate

thermo/eos.py

@@ -841,12 +841,12 @@ def to_TP(self, T, P):
 
 
 class GCEOS_DUMMY(GCEOS):
+    Tc = None
+    Pc = None
+    omega = None
     def __init__(self, T=None, P=None, **kwargs):
         self.T = T
         self.P = P
-        self.Tc = None
-        self.Pc = None
-        self.omega = None
 
 # No named parameters
 class ALPHA_FUNCTIONS(GCEOS):