def __init__(self, symbols, potential_type='eamembed'):
Potential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=False)
self.embedding_evaluations = None
def __init__(self, symbols, potential_type='eamdens'):
Potential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=False)
self.density_evaluations = None
def __init__(self,
symbols,
func_pair=None,
func_density=None,
func_embedding=None,
filename=None):
# parameter format strings
self.PYPOSPACK_EAM_PAIR_FORMAT = "{s1}{s2}_eam_pair_{p}"
self.PYPOSPACK_EAM_DENSITY_FORMAT = "{s1}_eam_density_{p}"
self.PYPOSPACK_EAM_EMBEDDING_FORMAT = "{s1}_eam_embedding_{p}"
# these are pypospack.potential.Potential objects
self.obj_pair = None
self.obj_density = None
self.obj_embedding = None
self.N_r = None
self.r_max = None
self.r_cut = None
self.N_rho = None
self.rho_max = None
# these will be numpy arrays
self.r = None
self.rho = None
self.pair= None
self.density = None
self.embedding = None
self.symbols = symbols
self.setfl_filename_src = filename
self.setfl_filename_dst = "{symbols}.eam.alloy".format(
symbols="".join(self.symbols))
self.setfl = None
if filename is None:
self.set_obj_pair(func_pair=func_pair)
self.set_obj_density(func_density=func_density)
self.set_obj_embedding(func_embedding=func_embedding)
else:
pass
#raise NotImplementedError()
Potential.__init__(self,
symbols=symbols,
potential_type='eam',
is_charge = False)
def test____import__():
from pypospack.potential import Potential
symbols = ['Ni']
with pytest.raises(NotImplementedError):
testpot = Potential(symbols=symbols)
def test___init____():
#<--- test vars
symbols = ['Ni']
#<--- test setup
from pypospack.potential import Potential
#<---- code being tested
with pytest.raises(NotImplementedError):
testpot = Potential(symbols=symbols)
def __init__(self,
symbols,
func_pair=None,
func_density=None,
func_embedding=None,
filename=None):
# these are pypospack.potential.Potential objects
self.obj_pair = None
self.obj_density = None
self.obj_embedding = None
self.setfl_filename_src = filename
self.setfl_filename_dst = "{}.eam.alloy".format("".join(symbols))
self.setfl = None
potential_type = EamPotential.potential_type
Potential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=False)
if filename is None:
self.set_obj_pair(func_pair=func_pair)
self.set_obj_density(func_density=func_density)
self.set_obj_embedding(func_embedding=func_embedding)
else:
raise NotImplementedError()
self.N_r = None
self.r_max = None
self.r_cut = None
self.N_rho = None
self.rho_max = None
# these will be numpy arrays
self.r = None
self.rho = None
self.pair = None
self.density = None
self.embedding = None
from pypospack import potential
from pypospack.potential import Potential
potential_list = []
for potential in Potential.__subclasses__():
print(potential,potential.__subclasses__())
if potential.__subclasses__() != []:
potential_list.append(potential)
for sub_potential in potential.__subclasses__():
if potential.__subclasses__() != []:
potential_list.append(potential)
exit()
for i in dir(potential):
print(i," ",type(getattr(potential,i)))
#print(getattr(potential,i))
#print(isinstance(getattr(potential,i),Potential))
def __init__(self,symbols,potential_type,is_charge):
Potential.__init__(self,
symbols=symbols,
potential_type=potential_type,
is_charge=is_charge)
self.pair_evaluations = None
class PotentialTest(Potential):
def __init__(self,symbols): Potential.__init__(self,symbols)
def __init__(self,symbols): Potential.__init__(self,symbols) def __init_parameter_names(self): self.parameter_names = []