def __init__(
self, images, descriptor, cores, forcetraining, lj_data=None, envcommand=None
):
self.images = images
self.descriptor = descriptor
self.atom_images = self.images
self.forcetraining = forcetraining
self.lj = False
if lj_data is not None:
self.lj_energies = np.squeeze(lj_data[0])
self.lj_forces = np.squeeze(lj_data[1])
self.num_atoms = np.array(lj_data[2])
self.lj = True
if isinstance(images, str):
extension = os.path.splitext(images)[1]
if extension != (".traj" or ".db"):
self.atom_images = ase.io.read(images, ":")
self.hashed_images = hash_images(self.atom_images)
self.parallel = {"cores": cores}
if cores > 1:
self.parallel = {"cores": assign_cores(cores), "envcommand": envcommand}
print("Calculating fingerprints...")
self.descriptor.calculate_fingerprints(
self.hashed_images,
parallel=self.parallel,
calculate_derivatives=forcetraining,
)
print("Fingerprints Calculated!")
self.fprange = calculate_fingerprints_range(self.descriptor, self.hashed_images)
self.unique_atoms, self.fingerprint_dataset, self.energy_dataset, \
self.num_of_atoms, self.sparse_fprimes, self.forces_dataset, \
self.scalings = (
self.preprocess_data())
def train_data(images, setup_only=False):
label = 'nodeplot_test/calc'
train_images = images
calc = Amp(descriptor=Gaussian(),
model=NeuralNetwork(hiddenlayers=(5, 5)),
label=label,
cores=1)
loss = LossFunction(convergence={'energy_rmse': 0.02, 'force_rmse': 0.02})
calc.model.lossfunction = loss
if not setup_only:
calc.train(images=train_images, )
for image in train_images:
print("energy =", calc.get_potential_energy(image))
print("forces =", calc.get_forces(image))
else:
images = hash_images(train_images)
calc.descriptor.calculate_fingerprints(images=images,
log=calc._log,
parallel={'cores': 1},
calculate_derivatives=False)
calc.model.fit(trainingimages=images,
descriptor=calc.descriptor,
log=calc._log,
parallel={'cores': 1},
only_setup=True)
return calc
def train_data(images, setup_only=False):
label = 'nodeplot_test/calc'
train_images = images
calc = Amp(descriptor=Gaussian(),
model=NeuralNetwork(hiddenlayers=(5, 5)),
label=label,
cores=1)
loss = LossFunction(convergence={'energy_rmse': 0.02,
'force_rmse': 0.02})
calc.model.lossfunction = loss
if not setup_only:
calc.train(images=train_images, )
for image in train_images:
print "energy =", calc.get_potential_energy(image)
print "forces =", calc.get_forces(image)
else:
images = hash_images(train_images)
calc.descriptor.calculate_fingerprints(images=images,
log=calc.log,
cores=1,
calculate_derivatives=False)
calc.model.fit(trainingimages=images,
descriptor=calc.descriptor,
log=calc.log,
cores=1,
only_setup=True)
return calc
def test():
"""Rotational/translational invariance."""
for descriptor in [
Gaussian(fortran=False),
]:
# Non-rotated atomic configuration
atoms = Atoms([
Atom('Pt', (0., 0., 0.)),
Atom('Pt', (0., 0., 1.)),
Atom('Pt', (0., 2., 1.))
])
images = hash_images([atoms], ordered=True)
descriptor1 = descriptor
descriptor1.calculate_fingerprints(images)
fp1 = descriptor1.fingerprints[list(images.keys())[0]]
# Randomly Rotated (and translated) atomic configuration
rot = [random.random(), random.random(), random.random()]
for i in range(1, len(atoms)):
(atoms[i].x, atoms[i].y,
atoms[i].z) = rotate_atom(atoms[i].x, atoms[i].y, atoms[i].z,
rot[0] * np.pi, rot[1] * np.pi,
rot[2] * np.pi)
disp = [random.random(), random.random(), random.random()]
for atom in atoms:
atom.x += disp[0]
atom.y += disp[1]
atom.z += disp[2]
images = hash_images([atoms], ordered=True)
descriptor2 = descriptor
descriptor2.calculate_fingerprints(images)
fp2 = descriptor2.fingerprints[list(images.keys())[0]]
for (element1, afp1), (element2, afp2) in zip(fp1, fp2):
assert element1 == element2, 'rotated atoms test broken!'
for _, __ in zip(afp1, afp2):
assert (abs(_ - __) < 10 ** (-10.)), \
'rotated atoms test broken!'
def test():
for descriptor in [Gaussian(fortran=False), ]:
# Non-rotated atomic configuration
atoms = Atoms([Atom('Pt', (0., 0., 0.)),
Atom('Pt', (0., 0., 1.)),
Atom('Pt', (0., 2., 1.))])
images = hash_images([atoms], ordered=True)
descriptor1 = descriptor
descriptor1.calculate_fingerprints(images)
fp1 = descriptor1.fingerprints[images.keys()[0]]
# Randomly Rotated (and translated) atomic configuration
rot = [random.random(), random.random(), random.random()]
for i in range(1, len(atoms)):
(atoms[i].x,
atoms[i].y,
atoms[i].z) = rotate_atom(atoms[i].x,
atoms[i].y,
atoms[i].z,
rot[0] * np.pi,
rot[1] * np.pi,
rot[2] * np.pi)
disp = [random.random(), random.random(), random.random()]
for atom in atoms:
atom.x += disp[0]
atom.y += disp[1]
atom.z += disp[2]
images = hash_images([atoms], ordered=True)
descriptor2 = descriptor
descriptor2.calculate_fingerprints(images)
fp2 = descriptor2.fingerprints[images.keys()[0]]
for (element1, afp1), (element2, afp2) in zip(fp1, fp2):
assert element1 == element2, 'rotated atoms test broken!'
for _, __ in zip(afp1, afp2):
assert (abs(_ - __) < 10 ** (-10.)), \
'rotated atoms test broken!'
def test_radial_G2(self):
atoms = molecule('H2O')
atoms.cell = 100 * np.eye(3)
# Amp setup
sf = {
'H': make_symmetry_functions(['H', 'O'], 'G2', [0.05, 1.0]),
'O': make_symmetry_functions(['H', 'O'], 'G2', [0.05, 1.0])
}
descriptor = Gaussian(Gs=sf)
images = hash_images([atoms], ordered=True)
descriptor.calculate_fingerprints(images)
fparray = []
for index, hash in enumerate(images.keys()):
for fp in descriptor.fingerprints[hash]:
fparray += [fp[1]]
fparray = np.array(fparray)
# This module setup
positions = atoms.positions
cell = atoms.cell
atom_mask = [[1] for atom in atoms]
numbers = list(np.unique(atoms.numbers))
species_mask = np.stack([[atom.number == el for atom in atoms]
for el in numbers],
axis=1).astype(int)
config = {'cutoff_radius': 6.5}
d, _ = get_distances(positions, cell, config['cutoff_radius'])
g0 = G2(0, 0.05, 0.0)
g1 = G2(1, 0.05, 0.0)
g2 = G2(0, 1.0, 0.0)
g3 = G2(1, 1.0, 0.0)
# This builds the array of fingerprints
this = np.concatenate(
(g0(config, d, atom_mask,
species_mask), g1(config, d, atom_mask, species_mask),
g2(config, d, atom_mask,
species_mask), g3(config, d, atom_mask, species_mask)),
axis=1)
npt.assert_almost_equal(fparray, this, 5)
def test():
"""Zernike fingerprints consistency.
Tests that pure-python and fortran, plus different number of cores
give same results.
"""
images = make_images()
images = hash_images(images, ordered=True)
ref_fps = {}
ref_fp_primes = {}
count = 0
for fortran in [True, False]:
for ncores in range(1, 3):
cores = assign_cores(ncores)
descriptor = Zernike(fortran=fortran,
dblabel='Zernike-%s-%d' % (fortran, ncores))
descriptor.calculate_fingerprints(images,
parallel={
'cores': cores,
'envcommand': None
},
log=None,
calculate_derivatives=True)
for hash, image in images.items():
if count == 0:
ref_fps[hash] = descriptor.fingerprints[hash]
ref_fp_primes[hash] = descriptor.fingerprintprimes[hash]
else:
fps = descriptor.fingerprints[hash]
# Checking consistency between fingerprints
for (element1, afp1), \
(element2, afp2) in zip(ref_fps[hash], fps):
assert element1 == element2, \
'fortran-python consistency for Zernike '
'fingerprints broken!'
for _, __ in zip(afp1, afp2):
assert (abs(_ - __) < (10 ** (-10.))), \
'fortran-python consistency for Zernike '
'fingerprints broken!'
# Checking consistency between fingerprint primes
fpprime = descriptor.fingerprintprimes[hash]
for key, value in ref_fp_primes[hash].items():
for _, __ in zip(value, fpprime[key]):
assert (abs(_ - __) < (10 ** (-10.))), \
'fortran-python consistency for Zernike '
'fingerprint primes broken!'
count += 1
def test():
images = make_images()
images = hash_images(images, ordered=True)
ref_fps = {}
ref_fp_primes = {}
count = 0
for fortran in [True, False]:
for cores in range(1, 2):
descriptor = Zernike(fortran=fortran,
dblabel='Zernike-%s-%d' % (fortran, cores))
descriptor.calculate_fingerprints(images,
cores=cores,
fortran=fortran,
log=None,
calculate_derivatives=True)
for hash, image in images.items():
if count == 0:
ref_fps[hash] = descriptor.fingerprints[hash]
ref_fp_primes[hash] = descriptor.fingerprintprimes[hash]
else:
fps = descriptor.fingerprints[hash]
# Checking consistency between fingerprints
for (element1, afp1), \
(element2, afp2) in zip(ref_fps[hash], fps):
assert element1 == element2, \
'fortran-python consistency for Zernike '
'fingerprints broken!'
for _, __ in zip(afp1, afp2):
assert (abs(_ - __) < (10 ** (-10.))), \
'fortran-python consistency for Zernike '
'fingerprints broken!'
# Checking consistency between fingerprint primes
fpprime = descriptor.fingerprintprimes[hash]
for key, value in ref_fp_primes[hash].items():
for _, __ in zip(value, fpprime[key]):
assert (abs(_ - __) < (10 ** (-10.))), \
'fortran-python consistency for Zernike '
'fingerprint primes broken!'
count += 1
def __init__(self,
images,
descriptor,
calc=None,
charge=None,
Ei=None,
Alpha=None,
Jii=None):
images = Trajectory(images)
self.images = hash_images(images)
self.descriptor = descriptor
self.calc = calc
self.charge = charge
self.Ei = Ei
self.Alpha = Alpha
self.Jii = Jii
if self.charge is None:
self.training = True
else:
self.training = False
nn1_ = nn1.copy()
nn1_.rotate([0, 0, 1], ang1)
nn2_ = nn2.copy()
nn2_.rotate([0, 0, 1], ang2)
nn2_.positions = nn2_.positions + np.array([3.0, 0.0, 0.0])
for atom in nn2_:
nn1_.append(atom)
images.append(nn1_)
view(images)
# # Fingerprint using Amp.
descriptor = Gaussian()
images = hash_images(images, ordered=True)
descriptor.calculate_fingerprints(images)
def barplot(hash, name, title):
"""Makes a barplot of the fingerprint about the O atom."""
fp = descriptor.fingerprints[hash][0]
fig, ax = pyplot.subplots()
ax.bar(range(len(fp[1])), fp[1])
ax.set_title(title)
ax.set_ylim(0., 2.)
ax.set_xlabel('fingerprint')
ax.set_ylabel('value')
fig.savefig(name)
def calculate_numerical_forces(self, atoms, d=0.001, parallel=True):
"""Calculate numerical forces using finite difference.
All atoms will be displaced by +d and -d in all directions."""
if (str(self.__class__) == "<class 'amp.Amp'>"):
if (str(self.model.__class__) ==
"<class 'amp.model.tflow.NeuralNetwork'>"):
disp_atoms = self.generate_disp(atoms, d=d)
atomic_energies = self.calculateE_bunch(disp_atoms,
parallel=parallel)
atomic_energies = np.array(
np.split(
np.array(np.split(atomic_energies,
len(atoms) * 3)), len(atoms)))
forces = np.zeros((len(atoms), 3))
for i in range(len(atoms)):
for j in range(3):
forces [i][j] = \
-1 * ( atomic_energies[i][j][1] - atomic_energies[i][j][0] ) / (2 * d)
return forces
else:
Calculator.calculate(self, atoms)
disp_atoms = self.generate_disp(atoms, d=d)
log = self._log
log('Calculation requested.')
from amp.utilities import hash_images
images, seq_keys = hash_images(disp_atoms, list_seq=True)
keys = list(images.keys())[0]
############### load neighborlist file list most recently used
if hasattr(self, "neighborlist_keys"):
n_keys = self.neighborlist_keys
else:
n_keys = None
if hasattr(self, "fingerprints_keys"):
f_keys = self.fingerprints_keys
else:
f_keys = None
############# update neighborlists & fingerprints file lists
self.neighborlist_keys, self.fingerprints_keys = \
self.descriptor.calculate_fingerprints(
images=images,
log=log,
calculate_derivatives=False,
neighborlist_keys = n_keys,
fingerprints_keys = f_keys,
parallel = self._parallel if parallel else None,
)
log('Calculating potential energy...', tic='pot-energy')
seq_keys = np.array(
np.split(
np.array(np.split(np.array(seq_keys),
len(atoms) * 3)), len(atoms)))
forces = np.zeros((len(atoms), 3))
for a in range(len(atoms)):
for i in range(3):
eplus = self.model.calculate_energy(
self.descriptor.fingerprints[seq_keys[a][i][1]])
self.descriptor.fingerprints.close()
eminus = self.model.calculate_energy(
self.descriptor.fingerprints[seq_keys[a][i][0]])
self.descriptor.fingerprints.close()
forces[a][i] = (eminus - eplus) / (2 * d)
log('Potential energy calc ended...', toc='pot-energy')
return forces
else:
return np.array(
[[self.numeric_force(atoms, a, i, d) for i in range(3)]
for a in range(len(atoms))])
