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Add liquid viscosity and density calculate tests
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@kaylai
kaylai committed Apr 20, 2022
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305 changes: 228 additions & 77 deletions tests/test_calculate.py
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import unittest
import VESIcal as v

class TestLiquidDensity(unittest.TestCase):
def setUp(self):
# Sample with untis as wtpt_oxides
self.majors_wtpt = {'SiO2': 47.95,
'TiO2': 1.67,
'Al2O3': 17.32,
'FeO': 10.24,
'Fe2O3': 0.1,
'MgO': 5.76,
'CaO': 10.93,
'Na2O': 3.45,
'K2O': 1.99,
'P2O5': 0.51,
'MnO': 0.1,
'H2O': 2.0,
'CO2': 0.1}

# Set conditions of calculation
self.temperature = 1000
self.pressure = 1000

# create Sample object and set default units to wtpt_oxides
self.sample_wtpt = v.Sample(self.majors_wtpt)
self.sample_wtpt.set_default_units("wtpt_oxides")

# create sample and set default units to mol_oxides
self.sample_molox = v.Sample(self.majors_wtpt)
self.sample_molox.set_default_units("mol_oxides")

# BatchFile with test sample as defined above in wtpt_oxides
try:
self.batch_wtpt = v.BatchFile('BatchTest.xlsx', units='wtpt_oxides')
except:
self.batch_wtpt = v.BatchFile('tests/BatchTest.xlsx',
units='wtpt_oxides')
self.batch_wtpt.set_default_units("wtpt_oxides")

# BatchFile with test sample as defined above in mol_oxides
try:
self.batch_molox = v.BatchFile('BatchTest.xlsx')
except:
self.batch_molox = v.BatchFile('tests/BatchTest.xlsx')
self.batch_molox.set_default_units("mol_oxides")

# densities calculated with DensityX
self.densityx = 2620.8319106679364

def test_calculate_single_wtpt(self):
calcd_result = v.calculate_liquid_density(self.sample_wtpt,
temperature=self.temperature,
pressure=self.pressure).result
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_batch_wtpt(self):
batch_result = self.batch_wtpt.calculate_liquid_density(
temperature=self.temperature,
pressure=self.pressure)
calcd_result = batch_result['Density_liq_VESIcal'].loc['test_samp']
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_single_molox(self):
calcd_result = v.calculate_liquid_density(self.sample_molox,
temperature=self.temperature,
pressure=self.pressure).result
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_batch_molox(self):
batch_result = self.batch_molox.calculate_liquid_density(
temperature=self.temperature,
pressure=self.pressure)
calcd_result = batch_result['Density_liq_VESIcal'].loc['test_samp']
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

class TestDissolvedVolatiles(unittest.TestCase):
def setUp(self):
# Sample with units as wtpt_oxides
Expand Down Expand Up @@ -525,5 +448,233 @@ def test_calculate_molox_water(self):
known_result = self.water_dict[model]
self.assertAlmostEqual(calcd_result, known_result, places=4)

class TestLiquidViscosity(unittest.TestCase):
def setUp(self):
# Sample with units as wtpt_oxides
# Default sample in Giordano excel spreadsheet
self.majors_wtpt = {'SiO2': 62.40,
'TiO2': 0.55,
'Al2O3': 20.01,
'FeOT': 0.03,
'MnO': 0.02,
'MgO': 3.22,
'CaO': 9.08,
'Na2O': 3.52,
'K2O': 0.93,
'P2O5': 0.12,
'H2O': 2.0,
'F2O': 0.5}

self.majors_Fe_Fe2O3_wtpt = {'SiO2': 62.40,
'TiO2': 0.55,
'Al2O3': 20.01,
'FeO': 5.0,
'Fe2O3': 0.5,
'MnO': 0.02,
'MgO': 3.22,
'CaO': 9.08,
'Na2O': 3.52,
'K2O': 0.93,
'P2O5': 0.12,
'H2O': 2.0,
'F2O': 0.5}

# Set conditions of calculation
self.temperature = 1200

# create Sample object and set default units to wtpt_oxides
self.sample_wtpt = v.Sample(self.majors_wtpt)
self.sample_wtpt.set_default_units("wtpt_oxides")
self.sample_Fe_Fe2O3_wtpt = v.Sample(self.majors_Fe_Fe2O3_wtpt)
self.sample_wtpt.set_default_units("wtpt_oxides")

# create sample and set default units to mol_oxides
self.sample_molox = v.Sample(self.majors_wtpt)
self.sample_molox.set_default_units("mol_oxides")

# BatchFile with test sample as defined above in wtpt_oxides
try:
self.batch_wtpt = v.BatchFile('BatchTest.xlsx',
sheet_name='giordano_test',
units='wtpt_oxides')
except:
self.batch_wtpt = v.BatchFile('tests/BatchTest.xlsx',
sheet_name='giordano_test',
units='wtpt_oxides')
self.batch_wtpt.set_default_units("wtpt_oxides")

# BatchFile with test sample as defined above in mol_oxides
try:
self.batch_molox = v.BatchFile('BatchTest.xlsx',
sheet_name='giordano_test')
except:
self.batch_molox = v.BatchFile('tests/BatchTest.xlsx',
sheet_name='giordano_test')
self.batch_molox.set_default_units("mol_oxides")

# viscosities calculated with Giordano excel spreadsheet
self.giordano_default_viscosity = 2.1733
self.batch_test_samp_viscosity = 0.7721
self.batch_test_giordano_spreadsheet_default_comp = 2.1733
self.batch_test_test_w_F = 0.7457

# Sample majors_Fe_Fe2O3_wtpt normalized w/Giordano spreadsheet
# This is in terms of mol% oxides
self.giordano_normalized = {'SiO2': 59.003,
'TiO2': 0.391,
'Al2O3': 11.150,
'FeO': 4.310,
'Fe2O3': 0.0,
'MnO': 0.016,
'MgO': 4.539,
'CaO': 9.199,
'Na2O': 3.227,
'K2O': 0.561,
'P2O5': 0.048,
'H2O': 6.809,
'F2O': 0.748}

def test_calculate_single_wtpt(self):
calcd_result = v.calculate_liquid_viscosity(self.sample_wtpt,
temperature=self.temperature).result
known_result = self.giordano_default_viscosity
self.assertAlmostEqual(calcd_result, known_result, places=3)

def test_calculate_batch_wtpt_1(self):
batch_result = self.batch_wtpt.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_1 = batch_result['Viscosity_liq_VESIcal'].loc['test_samp']
known_result_1 = self.batch_test_samp_viscosity
self.assertAlmostEqual(calcd_result_1, known_result_1, places=3)

def test_calculate_batch_wtpt_2(self):
batch_result = self.batch_wtpt.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_2 = batch_result['Viscosity_liq_VESIcal'].loc[
'giordano_spreadsheet_default_comp']
known_result_2 = self.batch_test_giordano_spreadsheet_default_comp
self.assertAlmostEqual(calcd_result_2, known_result_2, places=3)

def test_calculate_batch_wtpt_3(self):
batch_result = self.batch_wtpt.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_3 = batch_result['Viscosity_liq_VESIcal'].loc['test_w_F']
known_result_3 = self.batch_test_test_w_F
self.assertAlmostEqual(calcd_result_3, known_result_3, places=3)

def test_calculate_single_molox(self):
calcd_result = v.calculate_liquid_viscosity(self.sample_molox,
temperature=self.temperature).result
known_result = self.giordano_default_viscosity
self.assertAlmostEqual(calcd_result, known_result, places=3)

def test_calculate_batch_molox_1(self):
batch_result = self.batch_molox.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_1 = batch_result['Viscosity_liq_VESIcal'].loc['test_samp']
known_result_1 = self.batch_test_samp_viscosity
self.assertAlmostEqual(calcd_result_1, known_result_1, places=3)

def test_calculate_batch_molox_2(self):
batch_result = self.batch_molox.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_2 = batch_result['Viscosity_liq_VESIcal'].loc[
'giordano_spreadsheet_default_comp']
known_result_2 = self.batch_test_giordano_spreadsheet_default_comp
self.assertAlmostEqual(calcd_result_2, known_result_2, places=3)

def test_calculate_batch_molox_3(self):
batch_result = self.batch_molox.calculate_liquid_viscosity(
temperature=self.temperature)
calcd_result_3 = batch_result['Viscosity_liq_VESIcal'].loc['test_w_F']
known_result_3 = self.batch_test_test_w_F
self.assertAlmostEqual(calcd_result_3, known_result_3, places=3)

def test_normalize_giordano(self):
known_result = self.giordano_normalized
calcd_result = {}
calculation = v.thermo.giordano._normalize_Giordano(
self.sample_Fe_Fe2O3_wtpt)
for key, val in calculation.items():
calcd_result[key] = round(val,3)
self.assertDictEqual(calcd_result, known_result)

class TestLiquidDensity(unittest.TestCase):
def setUp(self):
# Sample with units as wtpt_oxides
self.majors_wtpt = {'SiO2': 47.95,
'TiO2': 1.67,
'Al2O3': 17.32,
'FeO': 10.24,
'Fe2O3': 0.1,
'MgO': 5.76,
'CaO': 10.93,
'Na2O': 3.45,
'K2O': 1.99,
'P2O5': 0.51,
'MnO': 0.1,
'H2O': 2.0,
'CO2': 0.1}

# Set conditions of calculation
self.temperature = 1000
self.pressure = 1000

# create Sample object and set default units to wtpt_oxides
self.sample_wtpt = v.Sample(self.majors_wtpt)
self.sample_wtpt.set_default_units("wtpt_oxides")

# create sample and set default units to mol_oxides
self.sample_molox = v.Sample(self.majors_wtpt)
self.sample_molox.set_default_units("mol_oxides")

# BatchFile with test sample as defined above in wtpt_oxides
try:
self.batch_wtpt = v.BatchFile('BatchTest.xlsx', units='wtpt_oxides')
except:
self.batch_wtpt = v.BatchFile('tests/BatchTest.xlsx',
units='wtpt_oxides')
self.batch_wtpt.set_default_units("wtpt_oxides")

# BatchFile with test sample as defined above in mol_oxides
try:
self.batch_molox = v.BatchFile('BatchTest.xlsx')
except:
self.batch_molox = v.BatchFile('tests/BatchTest.xlsx')
self.batch_molox.set_default_units("mol_oxides")

# densities calculated with DensityX
self.densityx = 2620.8319106679364

def test_calculate_single_wtpt(self):
calcd_result = v.calculate_liquid_density(self.sample_wtpt,
temperature=self.temperature,
pressure=self.pressure).result
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_batch_wtpt(self):
batch_result = self.batch_wtpt.calculate_liquid_density(
temperature=self.temperature,
pressure=self.pressure)
calcd_result = batch_result['Density_liq_VESIcal'].loc['test_samp']
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_single_molox(self):
calcd_result = v.calculate_liquid_density(self.sample_molox,
temperature=self.temperature,
pressure=self.pressure).result
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

def test_calculate_batch_molox(self):
batch_result = self.batch_molox.calculate_liquid_density(
temperature=self.temperature,
pressure=self.pressure)
calcd_result = batch_result['Density_liq_VESIcal'].loc['test_samp']
known_result = self.densityx
self.assertAlmostEqual(calcd_result, known_result, places=4)

if __name__ == '__main__':
unittest.main()

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