def compute_kernel(representation,
zeta,
feature1,
feature2=None,
kernel_type='global',
time_estimate=0):
if (kernel_type == 'atomic'):
kernel = Kernel(representation,
name='Cosine',
target_type='Atom',
zeta=zeta)
else:
kernel = Kernel(representation,
name='Cosine',
target_type='Structure',
zeta=zeta)
# if(time_estimate!=0):
# manager = multiprocessing.Manager()
# return_dict = manager.dict()
# # timer = Thread(target=tqdm_timer, args=(time_estimate,))
# timer = multiprocessing.Process(target=tqdm_timer, args=(time_estimate,))
# timer.start()
# # kthread = Thread(target=kernel_function, args=(rep2, zeta,) if rep2!=None else (zeta,))
# kthread = multiprocessing.Process(target=kernel_function, args=(rep2, zeta,) if rep2!=None else (zeta,))
# kthread.start()
# kthread.join()
# print(return_dict.values())
# return return_dict.values()
# else:
if feature2 is not None:
return kernel(feature2)
else:
return kernel(feature1)
def test_model_call(self):
rep = SphericalInvariants(**self.hypers)
features = rep.transform([self.frame])
for target_type in ["Atom", "Structure"]:
cosine_kernel = Kernel(rep,
name="Cosine",
target_type=target_type,
zeta=2)
cosine_kernel(features)
# wrong name
with self.assertRaises(RuntimeError):
Kernel(rep, name="WrongName", target_type="Structure", zeta=2)
with self.assertRaises(RuntimeError):
Kernel(rep, name="cosine", target_type="Structure", zeta=2)
# wrong target_type
with self.assertRaises(RuntimeError):
Kernel(rep, name="Cosine", target_type="WrongType", zeta=2)
with self.assertRaises(RuntimeError):
Kernel(rep, name="Cosine", target_type="structure", zeta=2)
with self.assertRaises(RuntimeError):
Kernel(rep, name="Cosine", target_type="atom", zeta=2)
# wrong zeta
with self.assertRaises(ValueError):
Kernel(rep, name="Cosine", target_type="Structure", zeta=2.5)
with self.assertRaises(ValueError):
Kernel(rep, name="Cosine", target_type="Structure", zeta=-2)
def test_pickle(self):
rep = SphericalInvariants(**self.hypers)
cosine_kernel = Kernel(rep,
name="Cosine",
target_type="Structure",
zeta=2)
serialized = pickle.dumps(cosine_kernel)
cosine_kernel_ = pickle.loads(serialized)
self.assertTrue(to_dict(cosine_kernel) == to_dict(cosine_kernel_))
def test_serialization(self):
rep = SphericalInvariants(**self.hypers)
for target_type in ["Atom", "Structure"]:
cosine_kernel = Kernel(rep, name="Cosine", target_type=target_type, zeta=2)
cosine_kernel_dict = to_dict(cosine_kernel)
cosine_kernel_copy = from_dict(cosine_kernel_dict)
cosine_kernel_copy_dict = to_dict(cosine_kernel_copy)
self.assertTrue(cosine_kernel_dict == cosine_kernel_copy_dict)
def compute_knm(job):
sp = _decode(job.statepoint())
st, lg = job.sp.start_structure, job.sp.n_structures
frames = fromfile(job.sp.filename)[st:st + lg]
X_pseudo = load_obj(job.fn(group['sparse_point_fn']))
hypers = X_pseudo.representation._get_init_params()
hypers['compute_gradients'] = job.sp.train_with_grad
soap = SphericalInvariants(**hypers)
kernel = Kernel(soap, **sp['kernel'])
Nstructures = len(frames)
Ngrad_stride = [0]
Ngrads = 0
for frame in frames:
n_at = len(frame)
Ngrad_stride.append(n_at * 3)
Ngrads += n_at * 3
Ngrad_stride = np.cumsum(Ngrad_stride) + Nstructures
dump_obj(job.fn(group['kernel_fn']), kernel)
if job.sp.train_with_grad:
KNM = np.zeros((Nstructures + Ngrads, X_pseudo.size()))
else:
KNM = np.zeros((Nstructures, X_pseudo.size()))
for i_frame, frame in enumerate(frames):
en_row, grad_rows = compute(i_frame,
frame,
soap,
kernel,
X_pseudo,
grad=job.sp.train_with_grad)
KNM[i_frame] = en_row
if job.sp.train_with_grad:
KNM[Ngrad_stride[i_frame]:Ngrad_stride[i_frame + 1]] = grad_rows
np.save(job.fn(group['knm_fn']), KNM)
def test_representation_gradient(self):
"""
Test the get_features and get_features_gradient functions by computing
the linear sparse kernel matrix and check that the exported features
lead to the same kernel matrix as the reference method.
"""
hypers = deepcopy(self.hypers)
hypers["compute_gradients"] = True
rep = SphericalInvariants(**hypers)
features = rep.transform(self.frames)
n_sparses = {1: 1, 6: 1, 8: 1, 14: 1, 15: 1, 20: 1, 24: 1}
compressor = FPSFilter(rep, n_sparses, act_on="sample per species")
X_pseudo = compressor.select_and_filter(features)
xs = X_pseudo.get_features()
n_sparse, n_feat = xs.shape
masks = {sp: np.zeros(n_sparse, dtype=bool) for sp in n_sparses}
ii = 0
for sp, mask in masks.items():
mask[ii:ii + n_sparses[sp]] = 1
ii = ii + n_sparses[sp]
zeta = 1
kernel = Kernel(rep,
name="GAP",
zeta=zeta,
target_type="Structure",
kernel_type="Sparse")
ij = features.get_gradients_info()
n_atoms = len(np.unique(ij[:, 1]))
n_neigh = ij.shape[0]
KNM_ref = kernel(features, X_pseudo, (False, False))
X = features.get_features(rep).reshape((n_atoms, n_feat))
KNM = np.zeros((len(self.frames), n_sparse))
ii = 0
for iff, frame in enumerate(features):
for at in frame:
sp = at.atom_type
KNM[iff, masks[sp]] += np.dot(X[ii], xs[masks[sp]].T)
ii += 1
self.assertTrue(np.allclose(KNM_ref, KNM))
KNM_ref = kernel(features, X_pseudo, (True, False))
X_der = features.get_features_gradient(rep).reshape(
(n_neigh, 3, n_feat))
KNM = np.zeros((n_atoms, 3, n_sparse))
for ii, (i_frame, i, j, i_sp, j_sp) in enumerate(ij):
sp = i_sp
KNM[j, 0, masks[sp]] += np.dot(X_der[ii, 0], xs[masks[sp]].T)
KNM[j, 1, masks[sp]] += np.dot(X_der[ii, 1], xs[masks[sp]].T)
KNM[j, 2, masks[sp]] += np.dot(X_der[ii, 2], xs[masks[sp]].T)
KNM = KNM.reshape((-1, n_sparse))
self.assertTrue(np.allclose(KNM_ref, KNM))
def compute_benchmark(job):
from rascal.models.krr import compute_sparse_kernel_gradients
sp = _decode(job.statepoint())
st, lg = job.sp.start_structure, job.sp.n_structures
frames = fromfile(job.sp.filename)[st:st + lg]
model = load_obj(job.fn(group['model_fn']))
soap = model.get_representation_calculator()
grads_timing = job.sp.grads_timing
hypers = soap._get_init_params()
hypers['compute_gradients'] = grads_timing
soap = SphericalInvariants(**hypers)
rc = sp['representation']['interaction_cutoff']
nl_options = [
dict(name='centers', args=[]),
dict(name='neighbourlist', args=dict(cutoff=rc)),
# dict(name='halflist', args=dict()),
dict(name="centercontribution", args=dict()),
dict(name='strict', args=dict(cutoff=rc))
]
kernel = Kernel(soap, **sp['kernel'])
N_ITERATIONS = sp['N_ITERATIONS']
if grads_timing:
tags = ['NL', 'rep with grad', 'pred energy', 'pred forces']
else:
tags = ['NL', 'rep', 'pred energy']
timers = {k: Timer(tag=k, logger=None) for k in tags}
if job.sp.name != 'qm9':
frames = [
make_supercell(frames[0],
job.sp.n_replication * np.eye(3),
wrap=True,
tol=1e-11)
]
else:
frames = frames[:100]
if grads_timing:
for ii in range(N_ITERATIONS):
with timers['NL']:
managers = AtomsList(frames, nl_options)
sleep(0.1)
with timers['rep with grad']:
managers = soap.transform(managers)
sleep(0.1)
Y0 = model._get_property_baseline(managers)
with timers['pred energy']:
KNM = kernel(managers, model.X_train, (False, False))
Y0 + np.dot(KNM, model.weights).reshape((-1))
sleep(0.1)
with timers['pred forces']:
rep = soap._representation
forces = -compute_sparse_kernel_gradients(
rep, model.kernel._kernel, managers.managers,
model.X_train._sparse_points, model.weights.reshape(
(1, -1)))
sleep(0.1)
managers, KNM = [], []
del managers, KNM
sleep(0.3)
else:
for ii in range(N_ITERATIONS):
with timers['NL']:
managers = AtomsList(frames, nl_options)
sleep(0.1)
with timers['rep']:
managers = soap.transform(managers)
sleep(0.1)
Y0 = model._get_property_baseline(managers)
with timers['pred energy']:
KNM = kernel(managers, model.X_train, (False, False))
Y0 + np.dot(KNM, model.weights).reshape((-1))
sleep(0.1)
managers, KNM = [], []
del managers, KNM
sleep(0.3)
n_atoms = 0
for frame in frames:
n_atoms += len(frame)
timings = []
for tag in tags:
data = timers[tag].dumps()
data.update({'name': job.sp.name, 'n_atoms': n_atoms})
timings.append(data)
tojson(job.fn(group['benchmark_fn']), timings)
def dump_reference_json():
import ubjson
import os
from copy import copy
sys.path.insert(0, os.path.join(root, 'build/'))
sys.path.insert(0, os.path.join(root, 'tests/'))
cutoffs = [3.5]
gaussian_sigmas = [0.5]
max_radials = [6]
max_angulars = [6]
soap_types = ["RadialSpectrum", "PowerSpectrum"]
fn = os.path.join(inputs_path, "small_molecules-20.json")
fn_to_write = os.path.join(
'reference_data', "inputs", "small_molecules-20.json")
start = 0
length = 5
representations = ['spherical_invariants']
kernel_names = ['Cosine']
target_types = ['Structure', 'Atom']
dependant_args = dict(Cosine=[dict(zeta=1), dict(zeta=2), dict(zeta=4)])
data = dict(filename=fn_to_write,
start=start,
length=length,
cutoffs=cutoffs,
gaussian_sigmas=gaussian_sigmas,
max_radials=max_radials,
soap_types=soap_types,
kernel_names=kernel_names,
target_types=target_types,
dependant_args=dependant_args,
rep_info=dict(spherical_invariants=[]))
frames = read(fn, '{}:{}'.format(start, start + length))
for representation_name in representations:
for cutoff in cutoffs:
print(fn, cutoff)
data['rep_info'][representation_name].append([])
for kernel_name in kernel_names:
for target_type in target_types:
for kwargs in dependant_args[kernel_name]:
for soap_type in soap_types:
for gaussian_sigma in gaussian_sigmas:
for max_radial in max_radials:
for max_angular in max_angulars:
if 'RadialSpectrum' == soap_type:
max_angular = 0
hypers = {"interaction_cutoff": cutoff,
"cutoff_smooth_width": 0.5,
"max_radial": max_radial,
"max_angular": max_angular,
"gaussian_sigma_type": "Constant",
"gaussian_sigma_constant": gaussian_sigma,
"soap_type": soap_type,
"cutoff_function_type": "ShiftedCosine",
"normalize": True,
"radial_basis": "GTO"}
soap = SphericalInvariants(**hypers)
soap_vectors = soap.transform(frames)
hypers_kernel = dict(name=kernel_name,
target_type=target_type)
hypers_kernel.update(**kwargs)
kernel = Kernel(soap, **hypers_kernel)
kk = kernel(soap_vectors)
# x = get_spectrum(hypers, frames)
for aa in soap.nl_options:
aa['initialization_arguments'] = aa['args']
data['rep_info'][representation_name][-1].append(dict(kernel_matrix=kk.tolist(),
hypers_rep=copy(
soap.hypers),
hypers_manager=copy(
soap.nl_options),
hypers_kernel=copy(hypers_kernel)))
with open(os.path.join(root, dump_path,
"kernel_reference.ubjson"), 'wb') as f:
ubjson.dump(data, f)
def test_numerical_kernel_stress(self):
"""Tests if the numerical kernel stress on the python site matches the one
on the cpp site."""
with open(self.kernel_input_filename, "r") as f:
kernel_inputs = json.load(f)
kernel_inputs = [kernel_inputs[i] for i in self.selected_test_indices]
for kernel_input in kernel_inputs:
structures_filename = kernel_input["filename"]
frames = ase.io.read(structures_filename,
":" + str(kernel_input["n_structures"]))
h_disp = kernel_input["h"]
selected_ids = kernel_input["selected_ids"]
hypers = kernel_input["calculator"]
# TODO(alex) the cutoff function is kind of hard coded
# a general function transformation c++ parameters to
# python would be more suitable here
# future work
calculator = SphericalInvariants(
soap_type=hypers["soap_type"],
radial_basis=hypers["radial_contribution"]["type"],
max_radial=hypers["max_radial"],
max_angular=hypers["max_angular"],
cutoff_function_type=hypers["cutoff_function"]["type"],
interaction_cutoff=hypers["cutoff_function"]["cutoff"]
["value"],
cutoff_smooth_width=hypers["cutoff_function"]["smooth_width"]
["value"],
gaussian_sigma_type=hypers["gaussian_density"]["type"],
gaussian_sigma_constant=hypers["gaussian_density"]
["gaussian_sigma"]["value"],
compute_gradients=hypers["compute_gradients"],
normalize=hypers["normalize"],
)
kernel = Kernel(calculator,
kernel_type="Sparse",
**kernel_input["kernel"])
for j in range(len(frames)):
# we do this frame by frame to be able to use the function
# `displace_strain_tensor` as in the
# `test_displace_strain_tensor` test
frame = frames[j]
selected_id = selected_ids[j]
managers = calculator.transform([frame])
sparse_points = SparsePoints(calculator)
sparse_points.extend(managers, [selected_id])
# the binded cpp function; the minus is because the function
# returns the negative stress
cpp_site_stress = -compute_numerical_kernel_gradients(
kernel, calculator, managers, sparse_points, h_disp,
True)[-6:]
def compute_numerical_kernel_gradient_on_python_site():
python_site_stress = np.zeros((6, len(selected_id)))
for i in range(6):
frame_displaced_plus = displace_strain_tensor(
copy.deepcopy(frame),
self.matrix_indices_in_voigt_notation[i][0],
self.matrix_indices_in_voigt_notation[i][1],
h_disp,
)
managers = calculator.transform([frame_displaced_plus])
kernel_plus = kernel(managers, sparse_points)
frame_displaced_minus = displace_strain_tensor(
copy.deepcopy(frame),
self.matrix_indices_in_voigt_notation[i][0],
self.matrix_indices_in_voigt_notation[i][1],
-h_disp,
)
managers = calculator.transform(
[frame_displaced_minus])
kernel_minus = kernel(managers, sparse_points)
python_site_stress[i] = np.sum(
(kernel_plus - kernel_minus) / (2 * h_disp),
axis=0)
return python_site_stress / frame.get_volume()
python_site_stress = compute_numerical_kernel_gradient_on_python_site(
)
relative_error = compute_relative_error(
python_site_stress, cpp_site_stress)
absolute_error = np.abs(python_site_stress - cpp_site_stress)
passes_test = np.all(
np.logical_or(
relative_error < self.error_threshold,
absolute_error < self.error_threshold,
))
if not (passes_test):
np.set_printoptions(suppress=True)
print("structures_filename:", structures_filename)
print("structure index:", j)
print()
print("relative_error:\n", relative_error)
print()
print("python_site_stress:\n", python_site_stress)
print("cpp_site_stress:\n", cpp_site_stress)
self.assertTrue(passes_test)
