def test_adsorbate_basic(self):
"""Basic creation tests."""
with pytest.raises(pygaps.ParameterError):
ads = pygaps.Adsorbate()
ads = pygaps.Adsorbate('Test')
assert ads == 'Test'
assert ads == 'test'
assert repr(ads) == 'Test'
assert str(ads) == 'Test'
assert ads + '2' == 'Test2'
assert 'i' + ads == 'iTest'
assert hash(ads) == hash('Test')
def test_adsorbate_basic(self):
"""Basic creation tests."""
ads = pygaps.Adsorbate('Test')
assert ads == 'Test'
assert ads == 'test'
ads = pygaps.Adsorbate('Test', alias=['test2'])
assert ads == 'test2'
assert repr(ads) == 'Test'
assert str(ads) == 'Test'
assert hash(ads) == hash('Test')
assert ads + '2' == 'Test2'
assert 'i' + ads == 'iTest'
def test_adsorbate_alias(self):
"""Aliasing tests."""
ads = pygaps.Adsorbate(name='Test', alias=['Test2'])
assert ads == 'TEST'
assert ads == 'test2'
assert ads == 'Test2'
assert all([
True if alias in ads.alias else False
for alias in ['test', 'test2']
])
ads = pygaps.Adsorbate(name='Test', alias='Test2')
assert ads == 'TEST'
assert ads == 'test2'
assert ads == 'Test2'
def basic_adsorbate(adsorbate_data):
"""
Creates an material from model data
"""
adsorbate = pygaps.Adsorbate(**adsorbate_data)
return adsorbate
def test_adsorbate_miss_named_props(self, calculated, error):
temp = 77.355
ads = pygaps.Adsorbate(name='n', formula='C2')
with warnings.catch_warnings():
warnings.simplefilter("ignore")
with pytest.raises(error):
ads.molar_mass(calculated)
with pytest.raises(error):
ads.saturation_pressure(temp, calculate=calculated)
with pytest.raises(error):
ads.surface_tension(temp, calculate=calculated)
with pytest.raises(error):
ads.liquid_density(temp, calculate=calculated)
with pytest.raises(error):
ads.gas_density(temp, calculate=calculated)
with pytest.raises(error):
ads.enthalpy_liquefaction(temp, calculate=calculated)
def db_create(pth, verbose=False):
"""
Create the entire database.
Parameters
----------
pth : str
Path where the database is created.
"""
for pragma in PRAGMAS:
db_execute_general(pragma, pth, verbose=verbose)
# Get json files
try:
import importlib.resources as pkg_resources
except ImportError:
# Try backported to PY<37 `importlib_resources`.
import importlib_resources as pkg_resources
# Get and upload adsorbate property types
ads_props_json = pkg_resources.read_text(
'pygaps.data', 'adsorbate_props.json'
)
ads_props = json.loads(ads_props_json)
for ap_type in ads_props:
pgsqlite.adsorbate_property_type_to_db(
ap_type, db_path=pth, verbose=verbose
)
# Get and upload adsorbates
ads_json = pkg_resources.read_text('pygaps.data', 'adsorbates.json')
adsorbates = json.loads(ads_json)
for ads in adsorbates:
pgsqlite.adsorbate_to_db(
pygaps.Adsorbate(**ads), db_path=pth, verbose=verbose
)
# Upload standard isotherm types
pgsqlite.isotherm_type_to_db({'type': 'isotherm'}, db_path=pth)
pgsqlite.isotherm_type_to_db({'type': 'pointisotherm'}, db_path=pth)
pgsqlite.isotherm_type_to_db({'type': 'modelisotherm'}, db_path=pth)
def test_adsorbates(self, db_file, adsorbate_data, basic_adsorbate):
"""Test functions related to adsorbate table, then inserts a test adsorbate."""
# Upload test
pgsqlite.adsorbate_to_db(basic_adsorbate, db_path=db_file)
# Upload blank test
pgsqlite.adsorbate_to_db(pygaps.Adsorbate('blank'), db_path=db_file)
# Unique test
with pytest.raises(ParsingError):
pgsqlite.adsorbate_to_db(basic_adsorbate, db_path=db_file)
# Get test
assert basic_adsorbate in pgsqlite.adsorbates_from_db(db_path=db_file)
# Overwrite upload
basic_adsorbate.properties['formula'] = "newform"
pgsqlite.adsorbate_to_db(basic_adsorbate,
db_path=db_file,
overwrite=True)
got_adsorbate = next(
ads for ads in pgsqlite.adsorbates_from_db(db_path=db_file)
if ads.name == basic_adsorbate.name)
assert got_adsorbate.formula == basic_adsorbate.formula
# Delete test
pgsqlite.adsorbate_delete_db(basic_adsorbate, db_path=db_file)
# Delete string test
pgsqlite.adsorbate_delete_db('blank', db_path=db_file)
# Delete fail test
with pytest.raises(ParsingError):
pgsqlite.adsorbate_delete_db(basic_adsorbate, db_path=db_file)
# Final upload
pgsqlite.adsorbate_to_db(basic_adsorbate, db_path=db_file)
def basic_adsorbate(adsorbate_data):
"""Create a basic adsorbate from model data."""
return pygaps.Adsorbate(**adsorbate_data)
