def setUp(self):
profile = {'Mo': {'r': 0.6, 'w': 1.}}
self.describer1 = BispectrumCoefficients(cutoff=4.6,
twojmax=6,
element_profile=profile,
quadratic=False,
pot_fit=True)
model1 = SKLModel(describer=self.describer1, model=LinearRegression())
self.potential1 = SNAPotential(model=model1, name='test')
self.describer2 = BispectrumCoefficients(cutoff=4.6,
twojmax=6,
element_profile=profile,
quadratic=True,
pot_fit=True)
model2 = SKLModel(describer=self.describer2, model=LinearRegression())
self.potential2 = SNAPotential(model=model2, name='test')
self.test_pool = test_datapool
self.test_structures = []
self.test_energies = []
self.test_forces = []
self.test_stresses = []
for d in self.test_pool:
self.test_structures.append(d['structure'])
self.test_energies.append(d['outputs']['energy'])
self.test_forces.append(d['outputs']['forces'])
self.test_stresses.append(d['outputs']['virial_stress'])
self.test_struct = self.test_pool[-1]['structure']
def setUp(self):
element_profile = {"Ni": {"r": 0.5, "w": 1}}
describer1 = BispectrumCoefficients(rcutfac=4.1,
twojmax=8,
element_profile=element_profile,
quadratic=False,
pot_fit=True)
model1 = SKLModel(describer=describer1, model=LinearRegression())
model1.model.coef_ = coeff
model1.model.intercept_ = intercept
snap1 = SNAPotential(model=model1)
self.ff_settings1 = snap1
describer2 = BispectrumCoefficients(rcutfac=4.1,
twojmax=8,
element_profile=element_profile,
quadratic=True,
pot_fit=True)
model2 = SKLModel(describer=describer2, model=LinearRegression())
model2.model.coef_ = coeff
model2.model.intercept_ = intercept
snap2 = SNAPotential(model=model2)
self.ff_settings2 = snap2
self.struct = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3.506),
["Ni"], [[0, 0, 0]])
def setUp(self):
profile = {"Mo": {"r": 0.6, "w": 1.0}}
self.describer1 = BispectrumCoefficients(rcutfac=4.6,
twojmax=6,
element_profile=profile,
quadratic=False,
pot_fit=True)
model1 = SKLModel(describer=self.describer1, model=LinearRegression())
self.potential1 = SNAPotential(model=model1, name="test")
self.describer2 = BispectrumCoefficients(rcutfac=4.6,
twojmax=6,
element_profile=profile,
quadratic=True,
pot_fit=True)
model2 = SKLModel(describer=self.describer2, model=LinearRegression())
self.potential2 = SNAPotential(model=model2, name="test")
self.test_pool = test_datapool
self.test_structures = []
self.test_energies = []
self.test_forces = []
self.test_stresses = []
for d in self.test_pool:
self.test_structures.append(d["structure"])
self.test_energies.append(d["outputs"]["energy"])
self.test_forces.append(d["outputs"]["forces"])
self.test_stresses.append(d["outputs"]["virial_stress"])
self.test_struct = self.test_pool[-1]["structure"]
def setUp(self):
element_profile = {'Ni': {'r': 0.5, 'w': 1}}
describer = BispectrumCoefficients(cutoff=4.1, twojmax=8,
element_profile=element_profile,
pot_fit=True)
model = SKLModel(describer=describer, model=LinearRegression())
model.model.coef_ = coeff
model.model.intercept_ = intercept
snap = SNAPotential(model=model)
self.ff_settings = snap
def setUp(self):
element_profile = {'Ni': {'r': 0.5, 'w': 1}}
describer = BispectrumCoefficients(cutoff=4.1, twojmax=8,
element_profile=element_profile,
pot_fit=True)
model = SKLModel(describer=describer, model=LinearRegression())
model.model.coef_ = coeff
model.model.intercept_ = intercept
snap = SNAPotential(model=model)
self.struct = Structure.from_spacegroup('Fm-3m', Lattice.cubic(3.506),
['Ni'], [[0, 0, 0]])
self.ff_settings = snap