def load_iast():
"""A fixture which loads files from the disk."""
filepath = os.path.join(DATA_IAST_PATH, DATA_IAST['CH4'].get('file'))
ch4 = pygaps.isotherm_from_jsonf(filepath)
filepath = os.path.join(DATA_IAST_PATH, DATA_IAST['C2H6'].get('file'))
c2h6 = pygaps.isotherm_from_jsonf(filepath)
return ch4, c2h6
def test_alphas(self, sample):
"""Test calculation with several model isotherms."""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('as_area', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
ref_filepath = os.path.join(DATA_N77_PATH,
DATA[sample['as_ref']]['file'])
ref_isotherm = pygaps.isotherm_from_jsonf(ref_filepath)
mref_isotherm = pygaps.ModelIsotherm.from_pointisotherm(
ref_isotherm, model='BET')
res = pygaps.alpha_s(isotherm, mref_isotherm)
results = res.get('results')
err_relative = 0.1 # 10 percent
err_absolute_area = 0.1 # units
err_absolute_volume = 0.01 # units
assert isclose(results[-1].get('adsorbed_volume'),
sample['as_volume'], err_relative,
err_absolute_area)
assert isclose(results[0].get('area'), sample['as_area'],
err_relative, err_absolute_volume)
def test_iso_enthalpy_checks(self, use_material):
"""Checks for built-in safeguards."""
isotherms = []
# load test data
for sample in DATA_ISOSTERIC:
filepath = os.path.join(DATA_ISOSTERIC_PATH,
DATA_ISOSTERIC[sample]['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
isotherms.append(isotherm)
# Will raise a "requires more than one isotherm error"
with pytest.raises(pygaps.ParameterError):
ie.isosteric_enthalpy([isotherms[0]])
# Will raise a "requires isotherms on the same material error"
isotherms[0].material = 'Test'
with pytest.raises(pygaps.ParameterError):
ie.isosteric_enthalpy(isotherms)
isotherms[0].material = isotherms[1].material
# Will raise a "requires isotherm on the same basis error"
isotherms[0].convert_adsorbent(basis_to='volume', unit_to='cm3')
with pytest.raises(pygaps.ParameterError):
ie.isosteric_enthalpy(isotherms)
def test_isotherm_from_json_file(self, basic_pointisotherm, tmpdir_factory):
"""Test the parsing of an isotherm to a json file."""
path = tmpdir_factory.mktemp('json').join('isotherm.json').strpath
pygaps.isotherm_to_jsonf(basic_pointisotherm, path)
isotherm = pygaps.isotherm_from_jsonf(path)
assert isotherm == basic_pointisotherm
def test_iso_enthalpy_output(self):
"""Test verbosity."""
isotherms = []
for sample in DATA_ISOSTERIC:
filepath = os.path.join(DATA_ISOSTERIC_PATH,
DATA_ISOSTERIC[sample]['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
isotherms.append(isotherm)
ie.isosteric_enthalpy(isotherms, verbose=True)
def test_ienthalpy_comb(self, sample):
"""The combined polynomial method"""
sample = DATA_CALO[sample]
filepath = os.path.join(DATA_CALO_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
ienth_poly = pygaps.initial_enthalpy_comp(
isotherm, 'enthalpy').get('initial_enthalpy')
err_relative = 0.1 # 10 percent
err_absolute = 1 #
assert isclose(ienth_poly, sample['ienth'], err_relative, err_absolute)
def test_iso_enthalpy(self):
"""Test calculation with several model isotherms."""
isotherms = []
for sample in DATA_ISOSTERIC:
filepath = os.path.join(DATA_ISOSTERIC_PATH,
DATA_ISOSTERIC[sample]['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
isotherms.append(isotherm)
result_dict = ie.isosteric_enthalpy(isotherms)
assert isclose(average(result_dict['isosteric_enthalpy']), 29, 0.5)
def test_area_BET_choice(self):
"""Test choice of points."""
sample = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
bet_area = pygaps.area_BET(
isotherm, limits=[0.05, 0.30]).get("area")
err_relative = 0.1 # 10 percent
err_absolute = 0.1 # 0.1 m2
assert isclose(bet_area, sample['s_bet_area'],
err_relative, err_absolute)
def test_ihenry_virial(self, sample):
"""Test virial method with several model isotherms."""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('Khi_slope', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
ihenry_virial = pygaps.initial_henry_virial(isotherm)
err_relative = 0.1 # 10 percent
err_absolute = 10 #
assert isclose(ihenry_virial, sample['Khi_virial'], err_relative,
err_absolute)
def test_area_bet(self, sample):
"""Test calculation with several model isotherms."""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('bet_area', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
bet_area = pygaps.area_BET(isotherm).get("area")
err_relative = 0.1 # 10 percent
err_absolute = 0.1 # 0.1 m2
assert isclose(bet_area, sample['bet_area'],
err_relative, err_absolute)
def test_isotherm_create_guess(self, file):
"""Check isotherm can be guessed from PointIsotherm."""
filepath = os.path.join(DATA_N77_PATH, file)
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.ModelIsotherm.from_pointisotherm(isotherm,
guess_model='all',
verbose=True)
pygaps.ModelIsotherm.from_pointisotherm(
isotherm, guess_model=['Henry', 'Langmuir'], verbose=True)
with pytest.raises(pygaps.ParameterError):
pygaps.ModelIsotherm.from_pointisotherm(
isotherm, guess_model=['Henry', 'DummyModel'], verbose=True)
def test_alphas_choice(self):
"""Test choice of points."""
sample = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
res = pygaps.alpha_s(isotherm, isotherm, limits=[0.7, 1.0])
results = res.get('results')
err_relative = 0.1 # 10 percent
err_absolute_area = 0.1 # units
err_absolute_volume = 0.01 # units
assert isclose(results[-1].get('adsorbed_volume'), 0, err_relative,
err_absolute_area)
assert isclose(results[-1].get('area'), sample['s_as_area'],
err_relative, err_absolute_volume)
def test_ihenry_slope_limits(self):
"""Test introducing limits in the initial slope method."""
sample = DATA['SiO2']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.initial_henry_slope(isotherm,
max_adjrms=0.01,
p_limits=[0, 0.2])
pygaps.initial_henry_slope(isotherm,
max_adjrms=0.01,
p_limits=[0.2, None])
pygaps.initial_henry_slope(isotherm,
max_adjrms=0.01,
l_limits=[5, None])
with pytest.raises(pygaps.ParameterError):
pygaps.initial_henry_slope(isotherm,
max_adjrms=0.01,
l_limits=[25, None])
def test_da_plot(self, sample):
"""Test calculation with several model isotherms."""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('da_volume', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
res = pygaps.da_plot(isotherm, limits=[0, 0.01])
da_vol = res.get("pore_volume")
da_pot = res.get("adsorption_potential")
err_relative = 0.05 # 5 percent
err_absolute = 0.01 # 0.01 cm3/g
assert isclose(da_vol, sample['da_volume'], err_relative,
err_absolute)
assert isclose(da_pot, sample['da_potential'], err_relative,
err_absolute)
def test_psd_micro(self, sample, method):
"""Test psd calculation with several model isotherms"""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('psd_micro_pore_size', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
result_dict = pmic.psd_microporous(isotherm, psd_model=method)
loc = np.where(result_dict['pore_distribution'] == max(result_dict['pore_distribution']))
principal_peak = result_dict['pore_widths'][loc]
err_relative = 0.05 # 5 percent
err_absolute = 0.01 # 0.01
assert np.isclose(
principal_peak,
sample['psd_micro_pore_size'],
err_relative, err_absolute)
def test_tplot(self, sample):
"""Test calculation with several model isotherms."""
sample = DATA[sample]
# exclude datasets where it is not applicable
if sample.get('t_area', None):
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
res = pygaps.t_plot(isotherm)
results = res.get('results')
err_relative = 0.1 # 10 percent
err_absolute_area = 0.1 # units
err_absolute_volume = 0.01 # units
assert isclose(results[-1].get('adsorbed_volume'),
sample['t_pore_volume'], err_relative,
err_absolute_area)
assert isclose(results[0].get('area'), sample['t_area'],
err_relative, err_absolute_volume)
def test_tplot_output(self):
"""Test verbosity."""
sample = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.t_plot(isotherm, 'Halsey', verbose=True)
def test_ihenry_virial_verbose(self):
"""Test verbosity."""
sample = DATA['SiO2']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.initial_henry_virial(isotherm, verbose=True)
def test_ienthalpy_comb_output(self):
"""Test verbosity."""
sample = DATA_CALO['Takeda 5A']
filepath = os.path.join(DATA_CALO_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.initial_enthalpy_comp(isotherm, 'enthalpy', verbose=True)
def test_area_BET_output(self):
"""Test verbosity."""
sample = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.area_BET(isotherm, verbose=True)
def test_da_output(self):
"""Test verbosity."""
sample = DATA['Takeda 5A']
filepath = os.path.join(DATA_N77_PATH, sample['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.da_plot(isotherm, verbose=True)
def test_psd_micro_verbose(self):
"""Test verbosity."""
data = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, data['file'])
isotherm = pygaps.isotherm_from_jsonf(filepath)
pygaps.psd_microporous(isotherm, verbose=True)
