Multi numpy scipy test

changelog.md

@@ -10,6 +10,17 @@
 
 ### Fixed
 
+
+## [0.4.0] - 2024-11-10
+
+### Changed
+- Fluids version dependency now >= 1.0.27
+- Chemicals version dependency now >= 1.3.0
+- General code cleanup and further documentation
+- Add Flory Huggins and Hansen activity coefficient models
+- Further progress on removing legacy scipy interp1d method
+- Clean up in code of vapor pressure extrapolation
+
 ## [0.3.0] - 2024-07-26
 
 ### Changed

docs/Examples/Chemical Thermodynamics for Process Simulation/Example 14.2 Joule-Thomson Effect.ipynb

@@ -84,7 +84,7 @@
     {
      "data": {
       "text/plain": [
-       "265.50610736019723"
+       "265.400194181466"
       ]
      },
      "execution_count": 3,

docs/Examples/Chemical Thermodynamics for Process Simulation/Example 14.3 Adiabatic Compression and Expansion.ipynb

@@ -48,8 +48,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The actual power is 2252 W\n",
-      "The actual outlet temperature is  406.60 K\n"
+      "The actual power is 2251 W\n",
+      "The actual outlet temperature is  405.98 K\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Example 14.5 Pressure Relief - unfinished.ipynb

@@ -105,7 +105,7 @@
     {
      "data": {
       "text/plain": [
-       "405.15046929861046"
+       "405.05615108404197"
       ]
      },
      "execution_count": 4,
@@ -138,7 +138,7 @@
     {
      "data": {
       "text/plain": [
-       "132.00046929861048"
+       "131.906151084042"
       ]
      },
      "execution_count": 5,
@@ -159,7 +159,7 @@
     {
      "data": {
       "text/plain": [
-       "['VDI_PPDS', 'DIPPR_PERRY_8E']"
+       "['HEOS_FIT', 'DIPPR_PERRY_8E']"
       ]
      },
      "execution_count": 6,

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.01 Joule-Thomson Coefficient of Nitrogen Using the Virial Equation and the SRK EOS.ipynb

@@ -58,7 +58,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The Joule Thomson coefficient of nitrogen for the virial prediction is 9.48161e-06 K/Pa\n"
+      "The Joule Thomson coefficient of nitrogen for the virial prediction is 9.46155e-06 K/Pa\n"
      ]
     }
    ],
@@ -80,7 +80,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The Joule Thomson coefficient of nitrogen for the SRK prediction is 2.13403e-06 K/Pa\n"
+      "The Joule Thomson coefficient of nitrogen for the SRK prediction is 2.13967e-06 K/Pa\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.02 Work and Temperature Change Upon Isentropic Compression of Oxygen.ipynb

@@ -56,8 +56,8 @@
      "output_type": "stream",
      "text": [
       "With the ideal-gas EOS:\n",
-      "The actual power is 7991.2798 J/mol\n",
-      "The actual outlet temperature is  560.70 K\n"
+      "The actual power is 7991.3774 J/mol\n",
+      "The actual outlet temperature is  560.72 K\n"
      ]
     }
    ],
@@ -90,8 +90,8 @@
      "output_type": "stream",
      "text": [
       "With the SRK EOS:\n",
-      "The actual power is 8000.1749 J/mol\n",
-      "The actual outlet temperature is  561.06 K\n"
+      "The actual power is 8000.3185 J/mol\n",
+      "The actual outlet temperature is  561.08 K\n"
      ]
     }
    ],
@@ -133,8 +133,8 @@
      "text": [
       "Using the ideal isentropic exponent 1.395\n",
       "Using the ideal compressibility 1.000\n",
-      "The simple power is 8047.9387 J/mol\n",
-      "The simple outlet temperature is  572.15 K\n"
+      "The simple power is 8047.5136 J/mol\n",
+      "The simple outlet temperature is  572.10 K\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.04 Heat Effect Upon Mixing of Methane and Dodecane at Elevated Temperature and Pressure Using SRK.ipynb

@@ -37,7 +37,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The outlet temperature is 150.2259 °C\n"
+      "The outlet temperature is 150.0933 °C\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.07 Liquid Nitrogen Production Via Volume Expansion of the Compressed Gas.ipynb

@@ -122,17 +122,17 @@
      "output_type": "stream",
      "text": [
       "The High-Precision EOS predicted liquid molar fraction is 0.03887228.\n",
-      "The PR-Pina-Martinez EOS predicted liquid molar fraction is 0.05536129.\n",
-      "The SRK-Pina-Martinez EOS predicted liquid molar fraction is 0.06765522.\n",
-      "The PR EOS predicted liquid molar fraction is 0.05963486.\n",
-      "The SRK EOS predicted liquid molar fraction is 0.04341557.\n",
+      "The PR-Pina-Martinez EOS predicted liquid molar fraction is 0.05514570.\n",
+      "The SRK-Pina-Martinez EOS predicted liquid molar fraction is 0.06744189.\n",
+      "The PR EOS predicted liquid molar fraction is 0.05852484.\n",
+      "The SRK EOS predicted liquid molar fraction is 0.04234207.\n",
       "The VDW EOS predicted liquid molar fraction is 0.00000000.\n",
-      "The PRSV EOS predicted liquid molar fraction is 0.06011654.\n",
-      "The PRSV2 EOS predicted liquid molar fraction is 0.06011654.\n",
-      "The TWUPR EOS predicted liquid molar fraction is 0.05491152.\n",
-      "The TWUSRK EOS predicted liquid molar fraction is 0.04670591.\n",
-      "The PRTranslatedConsistent EOS predicted liquid molar fraction is 0.05860220.\n",
-      "The SRKTranslatedConsistent EOS predicted liquid molar fraction is 0.07069564.\n"
+      "The PRSV EOS predicted liquid molar fraction is 0.05903916.\n",
+      "The PRSV2 EOS predicted liquid molar fraction is 0.05903916.\n",
+      "The TWUPR EOS predicted liquid molar fraction is 0.05437623.\n",
+      "The TWUSRK EOS predicted liquid molar fraction is 0.04623410.\n",
+      "The PRTranslatedConsistent EOS predicted liquid molar fraction is 0.05738467.\n",
+      "The SRKTranslatedConsistent EOS predicted liquid molar fraction is 0.06963456.\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.08 Required Compressor Power for Isothermal and Adiabatic Compression of a Gas Mixture (CO2, O2) Using the Ideal Gas Law.ipynb

@@ -88,8 +88,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The shaft power with Peng-Robinson is 2632.7895 W\n",
-      "The shaft power with ideal-gas is 2639.9248 W\n"
+      "The shaft power with Peng-Robinson is 2632.7613 W\n",
+      "The shaft power with ideal-gas is 2639.8834 W\n"
      ]
     }
    ],
@@ -138,8 +138,8 @@
      "text": [
       "The shaft power with ideal-gas is 2155.9263 W\n",
       "The cooling duty with ideal-gas is 2155.9263 W\n",
-      "The shaft power with Peng-Robinson is 2139.44610002 W\n",
-      "The cooling duty with Peng-Robinson is 2192.57596810 W\n"
+      "The shaft power with Peng-Robinson is 2139.46883776 W\n",
+      "The cooling duty with Peng-Robinson is 2192.53835781 W\n"
      ]
     }
    ],
@@ -184,8 +184,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The shaft power is 2322.61227046 W\n",
-      "The cooling duty is 2375.74213854 W\n"
+      "The shaft power is 2322.58403773 W\n",
+      "The cooling duty is 2375.65355778 W\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.14 Refrigeration Cycle Calculation Using the Peng-Robinson EOS.ipynb

@@ -42,7 +42,7 @@
     {
      "data": {
       "text/plain": [
-       "(-17242.594866461008, 13841.52397663936, 3401.0708898216462)"
+       "(-17303.632306857875, 13889.615500762327, 3414.0168060955466)"
       ]
      },
      "execution_count": 1,
@@ -117,10 +117,10 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "T=303.15 K, P=746445.43 Pa, VF=0.00, S=-72.22 J/(mol*K), H=-17223.28 J/(mol)\n",
-      "T=253.15 K, P=152387.52 Pa, VF=0.29, S=-70.06 J/(mol*K), H=-17223.28 J/(mol)\n",
-      "T=253.15 K, P=152387.52 Pa, VF=1.00, S=-15.38 J/(mol*K), H=-3381.75 J/(mol)\n",
-      "T=312.16 K, P=746445.43 Pa, VF=1.00, S=-15.38 J/(mol*K), H=19.32 J/(mol)\n"
+      "T=303.15 K, P=742091.64 Pa, VF=0.00, S=-72.41 J/(mol*K), H=-17294.43 J/(mol)\n",
+      "T=253.15 K, P=150606.23 Pa, VF=0.29, S=-70.23 J/(mol*K), H=-17294.43 J/(mol)\n",
+      "T=253.15 K, P=150606.23 Pa, VF=1.00, S=-15.37 J/(mol*K), H=-3404.81 J/(mol)\n",
+      "T=311.88 K, P=742091.64 Pa, VF=1.00, S=-15.37 J/(mol*K), H=9.20 J/(mol)\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.15 Joule-Thomson Coefficient for Methane Using the Peng-Robinson EOS.ipynb

@@ -37,7 +37,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The JT coefficient at the specified conditions is 4.652e-06 K/Pa\n"
+      "The JT coefficient at the specified conditions is 4.644e-06 K/Pa\n"
      ]
     }
    ],

docs/Examples/Chemical Thermodynamics for Process Simulation/Problem 14.16 Compressor Duty and State Properties after Ammonia Compression.ipynb

@@ -36,8 +36,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The actual power is 3148 W/mol\n",
-      "The actual outlet temperature is  448.20 K\n"
+      "The actual power is 3149 W/mol\n",
+      "The actual outlet temperature is  448.32 K\n"
      ]
     }
    ],

docs/Examples/High Molecular Weight Petroleum Pseudocomponents.ipynb

@@ -343,7 +343,7 @@
     {
      "data": {
       "text/plain": [
-       "(3, 0.9827041561275567, [0.016838840039984482, 0.00045700383245886604])"
+       "(3, 0.9827001174339967, [0.01684199696498201, 0.00045788560102136424])"
       ]
      },
      "execution_count": 6,
@@ -366,11 +366,11 @@
     {
      "data": {
       "text/plain": [
-       "(-1961.5089633224945,\n",
-       " 1989.3915447041693,\n",
+       "(-1963.2053449055254,\n",
+       " 1992.5735327290117,\n",
        " 19.675910651652533,\n",
-       " 1.0015480015807005e-05,\n",
-       " 0.027074133060773903)"
+       " 9.897721970311116e-06,\n",
+       " 0.027086333772793986)"
       ]
      },
      "execution_count": 7,
@@ -391,7 +391,7 @@
     {
      "data": {
       "text/plain": [
-       "(769.2525386053419, 599.2086838769081)"
+       "(769.8630408908615, 599.1883986490054)"
       ]
      },
      "execution_count": 8,

docs/Examples/Validating Flash Calculations.ipynb

@@ -45,7 +45,7 @@
      "output_type": "stream",
      "text": [
       "There are 2 phases present\n",
-      "Mass densities of each liquid are 527.867861 and 527.867861 kg/m^3\n"
+      "Mass densities of each liquid are 530.582725 and 530.582725 kg/m^3\n"
      ]
     }
    ],
@@ -99,7 +99,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The maximum relative difference in fugacity is 2.773985e-07.\n"
+      "The maximum relative difference in fugacity is 2.790164e-07.\n"
      ]
     }
    ],

docs/Examples/Working with Heat Transfer Fluids - Therminol LT.ipynb

@@ -119,8 +119,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/home/caleb/.local/lib/python3.11/site-packages/scipy/optimize/_minpack_py.py:492: RuntimeWarning: Number of calls to function has reached maxfev = 500.\n",
-      "  warnings.warn(errors[info][0], RuntimeWarning)\n"
+      "/home/caleb/.local/lib/python3.11/site-packages/fluids/numerics/__init__.py:4201: RuntimeWarning: Number of calls to function has reached maxfev = 500.\n",
+      "  return sp_leastsq(*args, **kwargs)\n"
      ]
     },
     {

docs/activity_coefficients.rst

@@ -104,7 +104,7 @@ Initializing the object for the first time is a not a high performance operation
 Note also that the :obj:`__repr__ <thermo.activity.GibbsExcess.__repr__>` string for each model is designed to allow lossless reconstruction of the model. This is very useful when building test cases.
 
 >>> GE.to_T_xs(T=400.0, xs=[.1, .9])
-UNIFAC(T=400.0, xs=[0.1, 0.9], rs=[4.4998000000000005, 3.2479], qs=[3.856, 2.876], Qs=[0.848, 0.54, 1.488], vs=[[2, 1], [4, 1], [0, 1]], psi_abc=([[0.0, 0.0, 476.4], [0.0, 0.0, 476.4], [26.76, 26.76, 0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]), version=0)
+UNIFAC(T=400.0, xs=[0.1, 0.9], rs=[4.4998000000000005, 3.2479], qs=[3.856, 2.876], Qs=[0.848, 0.54, 1.488], vs=[[2.0, 1.0], [4.0, 1.0], [0.0, 1.0]], psi_a=[[0.0, 0.0, 476.4], [0.0, 0.0, 476.4], [26.76, 26.76, 0.0]], psi_b=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], psi_c=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], version=0)
 
 When working with small numbers of components (5 or under), PyPy offers the best performance and using the model with Python lists as inputs is the fastest way to perform the calculations even in CPython.
 

docs/conf.py

@@ -313,7 +313,7 @@
 intersphinx_mapping = {'python': ('https://docs.python.org/3', None),
                        'numpy': ('http://docs.scipy.org/doc/numpy', None),
                        'scipy': ('http://docs.scipy.org/doc/scipy/reference', None),
-                       'matplotlib': ('http://matplotlib.sourceforge.net', None),
+                       'matplotlib': ('http://matplotlib.org/stable/', None),
                        'chemicals': ('https://chemicals.readthedocs.io/', None),
                        'fluids': ('https://fluids.readthedocs.io/', None)}
 

docs/property_objects.rst

@@ -109,11 +109,11 @@ When extrapolation is turned on, it is used automatically if a property is reque
 >>> ethanol_psat(100.0), ethanol_psat(1000)
 (1.047582e-11, 1779196575.4962692)
 
-The default extrapolation methods may be changed in the future, but can be manually specified also by changing the value of the :obj:`extrapolation <thermo.utils.TDependentProperty.extrapolation>` attribute. For example, if the `linear` extrapolation method is set, extrapolation will be linear instead of using those fit equations. Because not all properties are suitable for linear extrapolation, some methods have a default `transform` to make the property behave as linearly as possible. This is also used in tabular interpolation:
+The default extrapolation methods may be changed in the future, but can be manually specified also by changing the value of the :obj:`extrapolation <thermo.utils.TDependentProperty.extrapolation>` attribute. For example, if the `Arrhenius` extrapolation method is set, extrapolation will be Arrhenius instead of using those fit equations. 
 
->>> ethanol_psat.extrapolation = 'linear'
+>>> ethanol_psat.extrapolation = 'Arrhenius'
 >>> ethanol_psat(100.0), ethanol_psat(1000)
-(1.0475e-11, 385182009.4)
+(1.04758e-11, 385272476.5)
 
 The low-temperature linearly extrapolated value is actually the same as before, because it performs a 1/T transform and a log(P) transform on the output, which results in the fit being the same as the default equation for vapor pressure.
 
@@ -473,7 +473,7 @@ The same temperature limits and low-pressure extrapolation methods are available
 >>> water_mu.valid_methods(T=480) # doctest: +SKIP
 ['DIPPR_PERRY_8E', 'COOLPROP', 'VDI_PPDS', 'LETSOU_STIEL']
 >>> water_mu.extrapolation
-'linear'
+'Arrhenius'
 
 To better understand what methods are available, the :obj:`valid_methods_P <thermo.utils.TDependentProperty.valid_methods_P>` method checks all available high-pressure correlations against their temperature and pressure limits.
 

requirements.txt

@@ -2,5 +2,5 @@ numpy
 scipy>=1.6.0
 pandas
 coolprop
-fluids>=1.0.26
-chemicals>=1.2.0
+fluids>=1.0.27
+chemicals>=1.3.0

requirements_docs.txt

@@ -3,7 +3,7 @@ scipy
 numpydoc
 pint
 nbsphinx
-fluids>=1.0.26
+fluids>=1.0.27
 chemicals>=1.2.0
 IPython
 ipython

requirements_test.txt

@@ -2,8 +2,8 @@ numpy
 scipy
 pandas
 sympy
-fluids>=1.0.26
-chemicals>=1.2.0
+fluids>=1.0.27
+chemicals>=1.3.0
 pytest
 pytest-cov
 coveralls

requirements_test_multiarch.txt

@@ -1,6 +1,6 @@
 sympy
-fluids>=1.0.26
-chemicals>=1.2.0
+fluids>=1.0.27
+chemicals>=1.3.0
 pytest
 pint
 IPython

setup.py

@@ -62,7 +62,7 @@
   version = '0.3.0',
   description = 'Chemical properties component of Chemical Engineering Design Library (ChEDL)',
   author = 'Caleb Bell',
-  install_requires=['fluids>=1.0.26', "scipy>=1.6.0", 'pandas', 'chemicals>=1.2.0'],
+  install_requires=['fluids>=1.0.27', "scipy>=1.6.0", 'pandas', 'chemicals>=1.3.0'],
   extras_require = {
       'Coverage documentation':  ['wsgiref>=0.1.2', 'coverage>=4.0.3']
   },

tests/test_activity.py

@@ -45,7 +45,7 @@ def test_IdealSolution():
 
 
     assert_close(GE.gammas(), [1]*4, atol=0)
-    assert_close(GE._gammas_dGE_dxs(), [1]*4, atol=0)
+    assert_close(GE.gammas_dGE_dxs(), [1]*4, atol=0)
     assert_close(GE.gammas_infinite_dilution(), [1]*4, atol=0)