pyEQL 0.5.2__py3-none-any.whl → 1.1.0__py3-none-any.whl

pyEQL/tests/test_chemical_formula.py

@@ -1,279 +0,0 @@
-"""
-chemical_formula.py test suite
-==============================
-
-This file contains tests for the chemical formula interpreter module of pyEQL.
-"""
-
-import pyEQL
-from pyEQL import chemical_formula as cf
-import unittest
-
-
-class Test_check_formula(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    tests for the _check_formula() function
-    ---------------------------------------
-    This function is the core of the library and enforces the rules for
-    chemical formula formatting.
-    """
-
-    def test_check_formula_1(self):
-        input = "Fe2(SO4)3"
-        result = cf._check_formula(input)
-        expected = ["Fe", "2", "(", "S", "O", "4", ")", "3"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_2(self):
-        input = "C7H16"
-        result = cf._check_formula(input)
-        expected = ["C", "7", "H", "16"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_3(self):
-        input = "(NH3)2SO4"
-        result = cf._check_formula(input)
-        expected = ["(", "N", "H", "3", ")", "2", "S", "O", "4"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_4(self):
-        input = "MgCl2"
-        result = cf._check_formula(input)
-        expected = ["Mg", "Cl", "2"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_5(self):
-        input = "C100H202"
-        result = cf._check_formula(input)
-        expected = ["C", "100", "H", "202"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_6(self):
-        input = "Fe+++"
-        result = cf._check_formula(input)
-        expected = ["Fe", "+++"]
-
-        self.assertEqual(result, expected)
-
-    def test_check_formula_7(self):
-        input = "V+4"
-        result = cf._check_formula(input)
-        expected = ["V", "+", "4"]
-
-        self.assertEqual(result, expected)
-
-
-#    def test_choice(self):
-#        element = random.choice(self.seq)
-#        self.assertTrue(element in self.seq)
-#
-#    def test_sample(self):
-#        with self.assertRaises(ValueError):
-#            random.sample(self.seq, 20)
-#        for element in random.sample(self.seq, 5):
-#            self.assertTrue(element in self.seq)
-
-
-class Test_is_valid_formula(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    tests for is_valid_formula()
-    ----------------------------
-    """
-
-    # A formula must start with a letter or an open parenthesis
-    def test_is_valid_formula_1(self):
-        input = "(NH3)2"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # A formula must start with a letter or an open parenthesis
-    def test_is_valid_formula_2(self):
-        input = "3CO3-"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # A formula cannot contain any non-alphanumeric characters beside '(', ')', '+', and '-'
-    def test_is_valid_formula_3(self):
-        input = "Na^+"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # A formula cannot contain both '+' and '-'
-    def test_is_valid_formula_4(self):
-        input = "Na+-+"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # An ionic formula must end with either a number, a '+', or a '-'
-    def test_is_valid_formula_5(self):
-        input = "HCO3-"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # An ionic formula must end with either a number, a '+', or a '-'
-    def test_is_valid_formula_6(self):
-        input = "Fe++"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # An ionic formula must end with either a number, a '+', or a '-'
-    def test_is_valid_formula_7(self):
-        input = "Mg+2"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # An ionic formula must end with either a number, a '+', or a '-'
-    def test_is_valid_formula_8(self):
-        input = "V+5+"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # Formulas must contain only valid atomic symbols that start with capital letters
-    def test_is_valid_formula_9(self):
-        input = "NaOH"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # Formulas must contain only valid atomic symbols that start with capital letters
-    def test_is_valid_formula_9(self):
-        input = "naOH"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # Formulas must contain only valid atomic symbols that start with capital letters
-    def test_is_valid_formula_10(self):
-        input = "HzCl"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # A formula with parentheses must have the same number of '(' and ')'
-    def test_is_valid_formula_11(self):
-        input = "(NH3)2(NO3)2"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # A formula with parentheses must have the same number of '(' and ')'
-    def test_is_valid_formula_12(self):
-        input = "Mg)(OH)2"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # A formula cannot end with an open parenthesis
-    def test_is_valid_formula_13(self):
-        input = "Na+("
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # An open parenthesis must always be followed by an atomic symbol
-    def test_is_valid_formula_14(self):
-        input = "(3)Na+"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # An open parenthesis must always be followed by an atomic symbol
-    def test_is_valid_formula_15(self):
-        input = "()"
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-    # A closed parenthesis may be followed by a number or used to designate a group
-    def test_is_valid_formula_16(self):
-        input = "CH3C(O)CH3"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # A closed parenthesis may be followed by a number or used to designate a group
-    def test_is_valid_formula_17(self):
-        input = "Mg(OH)2"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # An open parenthesis must always precede the nearest closed parenthesis
-    def test_is_valid_formula_17(self):
-        input = "CH3(CH)2(CH)2"
-        result = cf.is_valid_formula(input)
-        expected = True
-
-        self.assertEqual(result, expected)
-
-    # An open parenthesis must always precede the nearest closed parenthesis
-    def test_is_valid_formula_18(self):
-        input = ")Na+("
-        result = cf.is_valid_formula(input)
-        expected = False
-
-        self.assertEqual(result, expected)
-
-
-class Test_consolidate_formula(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    tests for _consolidate_formula()
-    --------------------------------
-    This function is important for calculating molecular weights correctly
-    """
-
-    def test_is_valid_formula_1(self):
-        input = "Fe2(SO4)4"
-        result = cf._consolidate_formula(input)
-        expected = ["Fe", 2, "S", 4, "O", 16]
-
-        self.assertEqual(result, expected)
-
-    def test_is_valid_formula_2(self):
-        input = "(NH4)3PO4"
-        result = cf._consolidate_formula(input)
-        expected = ["N", 3, "H", 12, "P", 1, "O", 4]
-
-        self.assertEqual(result, expected)
-
-    def test_is_valid_formula_3(self):
-        input = "CH3(CH2)6CH3"
-        result = cf._consolidate_formula(input)
-        expected = ["C", 8, "H", 18]
-
-        self.assertEqual(result, expected)
-
-
-if __name__ == "__main__":
-    unittest.main()

pyEQL/tests/test_debye_length.py

@@ -1,79 +0,0 @@
-"""
-pyEQL debye length test suite
-============================================
-
-This file contains tests that check the Debye Length
-computations of pyEQL
-
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_debye_length(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test the Debye Length calculations of various solutions
-    ------------------------------------------------
-
-    Reference: [1] M. Hu, B. Mi, Enabling graphene oxide nanosheets as water separation membranes,
-    Environ. Sci. Technol. 47 (2013) 3715–3723. doi:10.1021/es400571g.
-
-    0.1 mM NaCl: 31nm
-    10 mM NaCl: 3.1 nm
-    0.1 mM Na2SO4: 18nm
-    10 mM Na2SO4: 1.8nm
-
-    """
-
-    def setUp(self):
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.03
-
-    def test_debye_length_1(self):
-        """
-
-        """
-        s1 = pyEQL.Solution([["Na+", "0.1 mmol/L"], ["Cl-", "0.1 mmol/L"]])
-
-        result = s1.get_debye_length().magnitude
-        expected = 31
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_debye_length_2(self):
-        """
-
-        """
-        s1 = pyEQL.Solution([["Na+", "10 mmol/L"], ["Cl-", "10 mmol/L"]])
-
-        result = s1.get_debye_length().magnitude
-        expected = 3.1
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_debye_length_3(self):
-        """
-
-        """
-        s1 = pyEQL.Solution([["Na+", "0.2 mmol/L"], ["SO4-2", "0.1 mmol/L"]])
-
-        result = s1.get_debye_length().magnitude
-        expected = 18
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_debye_length_4(self):
-        """
-
-        """
-        s1 = pyEQL.Solution([["Na+", "20 mmol/L"], ["SO4-2", "10 mmol/L"]])
-
-        result = s1.get_debye_length().magnitude
-        expected = 1.8
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()

pyEQL/tests/test_density.py

@@ -1,106 +0,0 @@
-"""
-pyEQL density test suite
-============================================
-
-This file contains tests that check the density of electrolyte solutions
-that are computed using the Pitzer model to get partial molar volumes.
-
-NOTE: generally, these tests check the module output against experimental
-data rather than the theoretical result of the respective functions. In some
-cases, the output is also tested against a well-established model published
-by USGS(PHREEQC)
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_density_nacl(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test Pitzer model for density of NaCl
-    ------------------------------------------------
-    """
-
-    def setUp(self):
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.01
-
-    def test_density_pitzer_nacl_1(self):
-        """
-        calculate the density at each concentration and compare
-        to experimental data
-
-        Published density values at 25 degC over a range of NaCl concentrations up
-        to saturation are found in J. Phys. Chem. Reference Data Vol 13 (1), 1984, p.84
-
-        """
-        # list of concentrations to test, mol/kg
-        conc_list = [0.1, 0.25, 0.5, 0.75, 1, 2, 3, 4, 5, 6]
-
-        # list of published experimental densities
-        pub_density = [
-            1.00117,
-            1.00722,
-            1.01710,
-            1.02676,
-            1.03623,
-            1.07228,
-            1.10577,
-            1.13705,
-            1.16644,
-            1.1942,
-        ]
-
-        for i in range(len(conc_list)):
-            with self.subTest(conc=conc_list[i]):
-                conc = str(conc_list[i]) + "mol/kg"
-                sol = pyEQL.Solution()
-                sol.add_solute("Na+", conc)
-                sol.add_solute("Cl-", conc)
-                result = sol.get_density().to("g/mL").magnitude
-                expected = pub_density[i]
-
-                self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_density_pitzer_nacl_phreeqc_1(self):
-        """
-        calculate the density at each concentration and compare
-        to the output of the PHREEQC model
-
-        PHREEQC version 3.1.4 was used to calculate density, conductivity, water
-        activity, and NaCl activity coefficient for NaCl solutions up to 6m.
-        The Pitzer model (pitzer.dat) database was used.
-        <http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/>
-
-        """
-        # list of concentrations to test, mol/kg
-        conc_list = [0.1, 0.25, 0.5, 0.75, 1, 2, 3, 4, 5, 6]
-
-        # list of modeled densities
-        phreeqc_pitzer_density = [
-            1.00115,
-            1.00718,
-            1.01702,
-            1.02664,
-            1.03606,
-            1.07204,
-            1.10562,
-            1.13705,
-            1.16651,
-            1.19417,
-        ]
-
-        for i in range(len(conc_list)):
-            with self.subTest(conc=conc_list[i]):
-                conc = str(conc_list[i]) + "mol/kg"
-                sol = pyEQL.Solution()
-                sol.add_solute("Na+", conc)
-                sol.add_solute("Cl-", conc)
-                result = sol.get_density().to("g/mL").magnitude
-                expected = phreeqc_pitzer_density[i]
-
-                self.assertWithinExperimentalError(result, expected, self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()

pyEQL/tests/test_dielectric.py

@@ -1,153 +0,0 @@
-"""
-pyEQL dielectric constant test suite
-============================================
-
-This file contains tests that check the dielectric constant
-computations of pyEQL
-
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_dielectric(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test the Dielectric Constant calculations of various solutions
-    ------------------------------------------------
-
-    Reference: A. Zuber, L. Cardozo-Filho, V.F. Cabral, R.F. Checoni, M. Castier, An empirical equation for the 
-    dielectric constant in aqueous and nonaqueous electrolyte mixtures, Fluid Phase Equilib. 376 (2014) 116–123.
-    doi:10.1016/j.fluid.2014.05.037.
-
-    """
-
-    def setUp(self):
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.01
-
-    def test_dielectric_constant(self):
-        """
-        4.4 mol/kg NaCl = 46
-        """
-        s1 = pyEQL.Solution([["Na+", "4.4 mol/kg"], ["Cl-", "4.4 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 46
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant2(self):
-        """
-        2 mol/kg NaCl = 58
-        """
-        s1 = pyEQL.Solution([["Na+", "2 mol/kg"], ["Cl-", "2 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 58
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant3(self):
-        """
-        1 mol/kg NaCl = 66
-        """
-        s1 = pyEQL.Solution([["Na+", "1 mol/kg"], ["Cl-", "1 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 66
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant4(self):
-        """
-        1 mol/kg KBr = 67
-        """
-        s1 = pyEQL.Solution([["K+", "1 mol/kg"], ["Br-", "1 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 67
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant5(self):
-        """
-        3.4 mol/kg KBr = 51
-        """
-        s1 = pyEQL.Solution([["K+", "3.4 mol/kg"], ["Br-", "3.4 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 51
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant6(self):
-        """
-        5 mol/kg LiCl = 39
-        """
-        s1 = pyEQL.Solution([["Li+", "5 mol/kg"], ["Cl-", "5 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 39
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant7(self):
-        """
-        1 mol/kg LiCl = 64
-        """
-        s1 = pyEQL.Solution([["Li+", "1 mol/kg"], ["Cl-", "1 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 64
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    @unittest.expectedFailure
-    def test_dielectric_constant8(self):
-        """
-        12 mol/kg LiCl = 24
-        """
-        s1 = pyEQL.Solution([["Li+", "12 mol/kg"], ["Cl-", "12 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 24
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant9(self):
-        """
-        6.5 mol/kg RbCl = 43
-        """
-        s1 = pyEQL.Solution([["Rb+", "6.5 mol/kg"], ["Cl-", "6.5 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 43
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant9(self):
-        """
-        2.1 mol/kg RbCl = 59
-        """
-        s1 = pyEQL.Solution([["Rb+", "2.1 mol/kg"], ["Cl-", "2.1 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 59
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_dielectric_constant9(self):
-        """
-        0.5 mol/kg RbCl = 73
-        """
-        s1 = pyEQL.Solution([["Rb+", "0.5 mol/kg"], ["Cl-", "0.5 mol/kg"]])
-
-        result = s1.get_dielectric_constant().magnitude
-        expected = 73
-
-        self.assertWithinExperimentalError(result, expected, self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()