def test_alphas_checks(self, use_adsorbate, basic_pointisotherm):
"""Checks for built-in safeguards."""
# Will raise a "no reference isotherm" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, None)
# Will raise a "no reference isotherm" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, 'isotherm')
# Will raise a "adsorbate not the same" error
ref_iso = pygaps.PointIsotherm(pressure=[0, 1],
loading=[0, 1],
material='test',
adsorbate='argon',
temperature=87)
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, ref_iso)
# Will raise a "bad reducing pressure" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reducing_pressure=1.3)
# Will raise a "bad reference_area value" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reference_area='some')
def test_alphas_output(self, noplot):
"""Test verbosity"""
data = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, data['file'])
with open(filepath, 'r') as text_file:
isotherm = pygaps.isotherm_from_json(
text_file.read())
pygaps.alpha_s(isotherm, isotherm, verbose=True)
def test_alphas_checks(self, basic_pointisotherm):
"""Test checks"""
# Will raise a "no reference isotherm exception"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, None)
# Will raise a "bad reducing pressure exception"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, basic_pointisotherm,
reducing_pressure=1.3)
return
def test_alphas_checks(self, basic_pointisotherm):
"""Checks for built-in safeguards."""
# Will raise a "no reference isotherm error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, None)
# Will raise a "no reference isotherm error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, 'isotherm')
# Will raise a "adsorbate not same error"
ref_iso = pygaps.PointIsotherm(pressure=[0, 1],
loading=[0, 1],
material='test',
material_batch='test',
adsorbate='argon',
temperature=87)
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, ref_iso)
# Will raise a "bad reducing pressure error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reducing_pressure=1.3)
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 = DATA_N77_PATH / sample['file']
isotherm = pygaps.isotherm_from_json(filepath)
ref_filepath = DATA_N77_PATH / DATA[sample['as_ref']]['file']
ref_isotherm = pygaps.isotherm_from_json(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_alphas_choice(self):
"""Test choice of points."""
sample = DATA['MCM-41']
filepath = DATA_N77_PATH / sample['file']
isotherm = pygaps.isotherm_from_json(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_alphas_choice(self):
"""Test choice of points"""
data = DATA['MCM-41']
filepath = os.path.join(DATA_N77_PATH, data['file'])
with open(filepath, 'r') as text_file:
isotherm = pygaps.isotherm_from_json(
text_file.read())
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'),
data['bet_area'], err_relative, err_absolute_volume)
def test_alphas(self, file, area, micropore_volume):
"""Test calculation with several model isotherms"""
filepath = os.path.join(DATA_N77_PATH, file)
with open(filepath, 'r') as text_file:
isotherm = pygaps.isotherm_from_json(
text_file.read())
res = pygaps.alpha_s(
isotherm, isotherm)
results = res.get('results')
assert results is not None
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'),
micropore_volume, err_relative, err_absolute_area)
assert isclose(results[-1].get('area'),
area, err_relative, err_absolute_volume)
def test_alphas_output(self):
"""Test verbosity."""
sample = DATA['MCM-41']
filepath = DATA_N77_PATH / sample['file']
isotherm = pygaps.isotherm_from_json(filepath)
pygaps.alpha_s(isotherm, isotherm, verbose=True)