def basic_modelisotherm(isotherm_data, isotherm_parameters):
"""Creates a model isotherm from basic data."""
return pygaps.ModelIsotherm(isotherm_data=isotherm_data,
loading_key=LOADING_KEY,
pressure_key=PRESSURE_KEY,
model="Henry",
**isotherm_parameters)
def test_isotherm_create_from_model(self, basic_isotherm):
"""Check isotherm can be created from a model."""
model = pygaps.modelling.get_isotherm_model('Henry')
pygaps.ModelIsotherm(model=model,
material='Test',
temperature=303,
adsorbate='nitrogen')
def test_isotherm_create_from_model(self, basic_isotherm):
"""Check isotherm can be created from a model."""
model = pygaps.calculations.models_isotherm.get_isotherm_model('Henry')
pygaps.ModelIsotherm(model=model,
material_name='Test',
material_batch='Henry',
t_iso=303,
adsorbate='nitrogen')
def test_isotherm_create(self):
"""Check isotherm can be created from basic data."""
isotherm_param = {
'loading_key': 'loading',
'pressure_key': 'pressure',
'material': 'carbon',
'adsorbate': 'nitrogen',
'temperature': 77,
}
pressure = [1, 2, 3, 4, 5, 3, 2]
loading = [1, 2, 3, 4, 5, 3, 2]
isotherm_data = pandas.DataFrame({
'pressure': pressure,
'loading': loading
})
# regular creation
pygaps.ModelIsotherm(pressure=pressure,
loading=loading,
model='Henry',
**isotherm_param)
# regular creation, DataFrame
pygaps.ModelIsotherm(isotherm_data=isotherm_data,
model='Henry',
**isotherm_param)
# regular creation, desorption
pygaps.ModelIsotherm(isotherm_data=isotherm_data,
model='Henry',
branch='des',
**isotherm_param)
# regular creation, guessed parameters
pygaps.ModelIsotherm(isotherm_data=isotherm_data,
model='Henry',
param_guess={'K': 1.0},
**isotherm_param)
# Missing pressure/loading
with pytest.raises(pgEx.ParameterError):
pygaps.ModelIsotherm(pressure=pressure,
loading=None,
**isotherm_param)
# Missing model
with pytest.raises(pgEx.ParameterError):
pygaps.ModelIsotherm(isotherm_data=isotherm_data, **isotherm_param)
# Wrong model
with pytest.raises(pgEx.ParameterError):
pygaps.ModelIsotherm(isotherm_data=isotherm_data,
model='Wrong',
**isotherm_param)
# Wrong branch
with pytest.raises(pgEx.ParameterError):
pygaps.ModelIsotherm(
isotherm_data=isotherm_data,
model='Henry',
branch='random',
)
# Wrong parameters
with pytest.raises(pgEx.ParameterError):
pygaps.ModelIsotherm(isotherm_data=isotherm_data,
model='Henry',
param_guess={'K9': 'woof'},
**isotherm_param)