def test__2element___init__():
symbols = ['Ni', 'Al']
parameters = OrderedDict()
parameters['NiNi_D0'] = 0.001114
parameters['NiNi_a'] = 3.429506
parameters['NiNi_r0'] = 2.6813
parameters['NiAl_D0'] = 0.001114
parameters['NiAl_a'] = 3.429506
parameters['NiAl_r0'] = 2.6813
parameters['AlAl_D0'] = 0.001114
parameters['AlAl_a'] = 3.429506
parameters['AlAl_r0'] = 2.6813
symbol_pairs = [['Ni', 'Ni'], ['Ni', 'Al'], ['Al', 'Al']]
parameter_names = [
'NiNi_D0', 'NiNi_a', 'NiNi_r0', 'NiAl_D0', 'NiAl_a', 'NiAl_r0',
'AlAl_D0', 'AlAl_a', 'AlAl_r0'
]
try:
morse = potential.MorsePotential(symbols=symbols)
except:
pytest.fail()
assert type(morse.symbols) is list
assert type(morse.symbol_pairs) is list
assert morse.symbol_pairs == symbol_pairs
assert type(morse.parameter_names) is list
assert morse.parameter_names == parameter_names
def test__1element____init__():
symbols = ['Ni']
symbol_pairs = [['Ni', 'Ni']]
parameter_names = ['NiNi_D0', 'NiNi_a', 'NiNi_r0']
parameters = OrderedDict()
parameters['NiNi_D0'] = 0.001114
parameters['NiNi_a'] = 3.429506
parameters['NiNi_r0'] = 2.6813
r_max = 11.
N_r = 500
try:
morse = potential.MorsePotential(symbols=symbols)
except:
pytest.fail()
#<-- test attribute symbols
assert type(morse.symbols) is list
assert len(morse.symbols) == len(symbols)
assert morse.symbols == symbols
#<--- test attribute symbol_pairs
assert type(morse.symbol_pairs) is list
assert len(morse.symbol_pairs) == len(symbol_pairs)
assert morse.symbol_pairs == symbol_pairs
#<-- test attribute parameter_names
assert type(morse.parameter_names) is list
assert len(morse.parameter_names) == len(parameter_names)
assert morse.parameter_names == parameter_names
#<-- test attribute parameters
assert type(morse.parameters) is OrderedDict
for name, value in morse.parameters.items():
assert value is None
assert len(morse.parameters) == len(morse.parameter_names)
for name in morse.parameter_names:
assert name in morse.parameters
def test__1element__evaluate():
symbols = ['Ni']
symbol_pairs = [['Ni', 'Ni']]
parameter_names = ['NiNi_D0', 'NiNi_a', 'NiNi_r0']
parameters = OrderedDict()
parameters['NiNi_D0'] = 0.001114
parameters['NiNi_a'] = 3.429506
parameters['NiNi_r0'] = 2.6813
r_max = 11.
N_r = 500
r = r_max * np.linspace(1, 100, N_r) / 100
try:
morse = potential.MorsePotential(symbols=symbols)
morse.evaluate(r, parameters)
except:
pytest.fail()
assert isinstance(morse.potential, OrderedDict)
for pair_key, pot in morse.potential.items():
assert isinstance(pot, np.ndarray)
assert pot.shape == r.shape
morse = potential.MorsePotential(symbols=symbols)
except:
pytest.fail()
assert type(morse.symbols) is list
assert type(morse.symbol_pairs) is list
assert morse.symbol_pairs == symbol_pairs
assert type(morse.parameter_names) is list
assert morse.parameter_names == parameter_names
if __name__ == "__main__":
symbols = ['Ni']
symbol_pairs = [['Ni', 'Ni']]
parameter_names = ['NiNi_D0', 'NiNi_a', 'NiNi_r0']
parameters = OrderedDict()
parameters['NiNi_D0'] = 0.001114
parameters['NiNi_a'] = 3.429506
parameters['NiNi_r0'] = 2.6813
r_max = 11.
N_r = 500
r = r_max * np.linspace(1, 100, N_r) / 100
try:
morse = potential.MorsePotential(symbols=symbols)
morse.evaluate(r, parameters)
except:
print(morse.parameters)
if e in list1:
e1 = True
if e in list2:
e2 = True
test_elements[e] = [e1,e2]
# <--- print out the table
for k,v in test_elements.items():
print("{:20}{:20}{:20}".format
def test__import_module():
import pypospack.potential as potential
symbols = ['Ni']
testpot = potential.MorsePotential(symbols)
assert isinstance(testpot,potential.MorsePotential)
def test__import_class():
from pypospack.potential import MorsePotential
symbols = ['Ni']
testpot = MorsePotential(symbols)
assert isinstance(testpot,MorsePotential)
@pytest.fixture
def 1sym_morse(symbols=['Ni']):
assert type(symbols) is list
assert len(symbols) is 1
import pypospack.potential as potential
morse = potential.MorsePotential(symbols==symbols)