def _init_neigh(self):
# create neighbor list
neigh = nl.initialize()
self.neigh = neigh
# register get neigh callback
error = self.kim_ca.set_callback_pointer(
kimpy.compute_callback_name.GetNeighborList, nl.get_neigh_kim(),
neigh)
check_error(error, "compute_arguments.set_callback_pointer")
def _init_neigh(self):
# create neighbor list
try:
neigh = nl.create()
except RuntimeError:
raise kimpy.KimPyError("Calling `nl.create()` failed.")
# register get neigh callback
try:
self.kim_ca.set_callback_pointer(
kimpy.compute_callback_name.GetNeighborList,
nl.get_neigh_kim(), neigh)
except RuntimeError:
raise kimpy.KimPyError(
"Calling `kim_ca.set_callback_pointer()` failed.")
self.neigh = neigh
def __init__(
self,
compute_args,
neigh_skin_ratio,
model_influence_dist,
model_cutoffs,
padding_not_require_neigh,
debug,
):
super().__init__(
neigh_skin_ratio,
model_influence_dist,
model_cutoffs,
padding_not_require_neigh,
debug,
)
self.neigh = neighlist.initialize()
compute_args.set_callback_pointer(
kimpy.compute_callback_name.GetNeighborList,
neighlist.get_neigh_kim(),
self.neigh,
)
def test_main():
modelname = 'ex_model_Ar_P_Morse_07C'
print()
print('=' * 80)
print('Matching results for KIM model:', modelname)
print()
# create model
try:
requestedUnitsAccepted, kim_model = kimpy.model.create(
kimpy.numbering.zeroBased,
kimpy.length_unit.A,
kimpy.energy_unit.eV,
kimpy.charge_unit.e,
kimpy.temperature_unit.K,
kimpy.time_unit.ps,
modelname,
)
except RuntimeError:
raise kimpy.KimPyError('Calling "kimpy.model.create" failed.')
if not requestedUnitsAccepted:
msg = 'requested units not accepted in kimpy.model.create'
raise kimpy.KimPyError(msg)
# units
l_unit, e_unit, c_unit, te_unit, ti_unit = kim_model.get_units()
print('Length unit is:', str(l_unit))
print('Energy unit is:', str(e_unit))
print('Charge unit is:', str(c_unit))
print('Temperature unit is:', str(te_unit))
print('Time unit is:', str(ti_unit))
print()
# create compute arguments
try:
compute_arguments = kim_model.compute_arguments_create()
except RuntimeError:
msg = 'Calling "kim_model.compute_arguments_create" failed.'
raise kimpy.KimPyError(msg)
# check compute arguments
num_compute_arguments = (
kimpy.compute_argument_name.get_number_of_compute_argument_names())
print('Number of compute_arguments:', num_compute_arguments)
for i in range(num_compute_arguments):
try:
name = kimpy.compute_argument_name.get_compute_argument_name(i)
except RuntimeError:
msg = 'Calling "kimpy.compute_argument_name.'
msg += 'get_compute_argument_name" for index = '
msg += '{} failed.'.format(i)
raise kimpy.KimPyError(msg)
try:
dtype = kimpy.compute_argument_name.get_compute_argument_data_type(
name)
except RuntimeError:
msg = 'Calling "kimpy.compute_argument_name.'
msg += 'get_compute_argument_data_type" for computeArgumentName = '
msg += '{} failed.'.format(name)
raise kimpy.KimPyError(msg)
try:
support_status = compute_arguments.get_argument_support_status(
name)
except RuntimeError:
msg = 'Calling "compute_arguments.get_argument_support_status" '
msg += 'for computeArgumentName = {} failed.'.format(name)
raise kimpy.KimPyError(msg)
n_space_1 = 21 - len(str(name))
n_space_2 = 7 - len(str(dtype))
print('Compute Argument name "{}" '.format(name) + ' ' * n_space_1 +
'is of type "{}" '.format(dtype) + ' ' * n_space_2 +
'and has support status "{}".'.format(support_status))
# can only handle energy and force as a required arg
if support_status == kimpy.support_status.required:
if name not in (
kimpy.compute_argument_name.partialEnergy,
kimpy.compute_argument_name.partialForces,
):
msg = 'Unsupported required ComputeArgumentName = '
msg += '{}'.format(name)
raise kimpy.KimPyError(msg)
# must have energy and forces
if name in (
kimpy.compute_argument_name.partialEnergy,
kimpy.compute_argument_name.partialForces,
):
if support_status not in (
kimpy.support_status.required,
kimpy.support_status.optional,
):
raise kimpy.KimPyError('Energy or forces not available')
print()
# check compute callbacks
num_callbacks = kimpy.compute_callback_name.get_number_of_compute_callback_names(
)
print('Number of callbacks:', num_callbacks)
for i in range(num_callbacks):
try:
name = kimpy.compute_callback_name.get_compute_callback_name(i)
except RuntimeError:
msg = 'Calling "kimpy.compute_callback_name.'
msg += 'get_compute_callback_name" for index = '
msg += '{} failed.'.format(i)
raise kimpy.KimPyError(msg)
try:
support_status = compute_arguments.get_callback_support_status(
name)
except RuntimeError:
msg = 'Calling "compute_arguments.get_callback_support_status" '
msg += 'for computeArgumentName = {} failed.'.format(name)
raise kimpy.KimPyError(msg)
n_space = 18 - len(str(name))
print('Compute callback "{}"'.format(name) + ' ' * n_space +
'has support status "{}".'.format(support_status))
# cannot handle any "required" callbacks
if support_status == kimpy.support_status.required:
raise kimpy.KimPyError('Unsupported required ComputeCallback')
print()
# parameter
num_params = kim_model.get_number_of_parameters()
print('Number of parameters:', num_params)
print()
for i in range(num_params):
try:
dtype, extent, name, description = kim_model.get_parameter_metadata(
i)
except RuntimeError:
msg = 'Calling "kim_model.get_parameter_metadata" '
msg += 'for parameterIndex = {} failed.'.format(i)
raise kimpy.KimPyError(msg)
print('Parameter No.', i)
print(' data type:', dtype)
print(' extent:', extent)
print(' name:', name)
print(' description:', description)
print()
# register argument
argon = create_fcc_argon()
coords = np.asarray(argon.get_positions(), dtype=np.double)
N = coords.shape[0]
print('Number of particles:', N)
forces = np.zeros((N, 3), dtype=np.double)
energy = np.array([0.0], dtype=np.double)
num_particles = np.array([N], dtype=np.intc)
species_code = np.zeros(num_particles, dtype=np.intc)
particle_contributing = np.zeros(num_particles, dtype=np.intc)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.numberOfParticles, num_particles)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.particleSpeciesCodes, species_code)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.particleContributing,
particle_contributing)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.coordinates, coords)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.partialEnergy, energy)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
try:
compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.partialForces, forces)
except RuntimeError:
msg = 'Calling "compute_arguments.set_argument_pointer" failed.'
raise kimpy.KimPyError(msg)
# create neighbor list
neigh = nl.create()
# register get neigh callback
try:
compute_arguments.set_callback_pointer(
kimpy.compute_callback_name.GetNeighborList, nl.get_neigh_kim(),
neigh)
except RuntimeError:
msg = 'Calling "compute_arguments.set_callback_pointer" failed.'
raise kimpy.KimPyError(msg)
# influence distance and cutoff of model
model_influence_dist = kim_model.get_influence_distance()
print('Model influence distance:', model_influence_dist)
(
model_cutoffs,
padding_not_require_neigh_hints,
) = kim_model.get_neighbor_list_cutoffs_and_hints()
print('Model cutoffs:', model_cutoffs)
print('Model padding neighbors hints:', padding_not_require_neigh_hints)
print()
# species support and code
try:
species_support, code = kim_model.get_species_support_and_code(
kimpy.species_name.Ar)
except RuntimeError:
msg = 'Calling "kim_model.get_species_support_and_code" failed.'
raise kimpy.KimPyError(msg)
if not species_support:
msg = 'Ar species is not supported by this model.'
raise kimpy.KimPyError(msg)
print('Species Ar is supported and its code is:', code)
print()
# setup particle species
species_code[:] = code
# setup particleContributing
particle_contributing[:] = 1
# setup neighbor list
need_neigh = np.ones(N, dtype='intc')
# compute energy and force for different structures
alat = 5.26
min_alat = 0.8 * 5.26
max_alat = 1.2 * 5.26
inc_alat = 0.025 * alat
all_alat = np.arange(min_alat, max_alat, inc_alat)
print('=' * 80)
print('Result for KIM model:', modelname)
print()
print(' energy force norm lattice spacing')
print()
for a in all_alat:
argon = create_fcc_argon(a)
# NOTE cannot change coords address
np.copyto(coords, argon.get_positions())
try:
neigh.build(coords, model_influence_dist, model_cutoffs,
need_neigh)
except RuntimeError:
raise kimpy.KimPyError('Calling "neighlist.build" failed.')
try:
kim_model.compute(compute_arguments)
except RuntimeError:
raise kimpy.KimPyError('Calling "kim_model.compute" failed.')
print('{:18.10e} {:18.10e} {:18.10e}'.format(energy[0],
np.linalg.norm(forces),
a))
def test_main():
modelname = 'ex_model_Ar_P_Morse_07C'
print()
print('=' * 80)
print('Matching results for KIM model:', modelname)
print()
# create model
requestedUnitsAccepted, kim_model, error = kimpy.model.create(
kimpy.numbering.zeroBased,
kimpy.length_unit.A,
kimpy.energy_unit.eV,
kimpy.charge_unit.e,
kimpy.temperature_unit.K,
kimpy.time_unit.ps,
modelname,
)
check_error(error, 'kimpy.model.create')
if not requestedUnitsAccepted:
report_error('requested units not accepted in kimpy.model.create')
# units
l_unit, e_unit, c_unit, te_unit, ti_unit = kim_model.get_units()
check_error(error, 'kim_model.get_units')
print('Length unit is:', str(l_unit))
print('Energy unit is:', str(e_unit))
print('Charge unit is:', str(c_unit))
print('Temperature unit is:', str(te_unit))
print('Time unit is:', str(ti_unit))
print()
# create compute arguments
compute_arguments, error = kim_model.compute_arguments_create()
check_error(error, 'kim_model.compute_arguments_create')
# check compute arguments
num_compute_arguments = (
kimpy.compute_argument_name.get_number_of_compute_argument_names())
print('Number of compute_arguments:', num_compute_arguments)
for i in range(num_compute_arguments):
name, error = kimpy.compute_argument_name.get_compute_argument_name(i)
check_error(error, 'kim_model.get_compute_argument_name')
dtype, error = \
kimpy.compute_argument_name.get_compute_argument_data_type(name)
check_error(error, 'kim_model.get_compute_argument_data_type')
support_status, error = \
compute_arguments.get_argument_support_status(name)
check_error(error, 'compute_argument.get_argument_support_status')
n_space_1 = 21 - len(str(name))
n_space_2 = 7 - len(str(dtype))
print('Compute Argument name "{}" '.format(name) + ' ' * n_space_1 +
'is of type "{}" '.format(dtype) + ' ' * n_space_2 +
'and has support status "{}".'.format(support_status))
# can only handle energy and force as a required arg
if support_status == kimpy.support_status.required:
if name not in (kimpy.compute_argument_name.partialEnergy,
kimpy.compute_argument_name.partialForces):
report_error('Unsupported required ComputeArgument')
# must have energy and forces
if name in (kimpy.compute_argument_name.partialEnergy,
kimpy.compute_argument_name.partialForces):
if support_status not in (kimpy.support_status.required,
kimpy.support_status.optional):
report_error('Energy or forces not available')
print()
# check compute callbacks
num_callbacks = \
kimpy.compute_callback_name.get_number_of_compute_callback_names()
print('Number of callbacks:', num_callbacks)
for i in range(num_callbacks):
name, error = kimpy.compute_callback_name.get_compute_callback_name(i)
check_error(error, 'kim_model.get_compute_callback_name')
support_status, error = \
compute_arguments.get_callback_support_status(name)
check_error(error, 'compute_argument.get_callback_support_status')
n_space = 18 - len(str(name))
print('Compute callback "{}"'.format(name) + ' ' * n_space +
'has support status "{}".'.format(support_status))
# cannot handle any "required" callbacks
if support_status == kimpy.support_status.required:
report_error('Unsupported required ComputeCallback')
print()
# parameter
num_params = kim_model.get_number_of_parameters()
print('Number of parameters:', num_params)
print()
for i in range(num_params):
out = kim_model.get_parameter_metadata(i)
dtype, extent, name, description, error = out
check_error(error, 'kim_model.get_parameter_metadata')
print('Parameter No.', i)
print(' data type:', dtype)
print(' extent:', extent)
print(' name:', name)
print(' description:', description)
print()
# register argument
argon = create_fcc_argon()
coords = np.asarray(argon.get_positions(), dtype=np.double)
N = coords.shape[0]
print('Number of particles:', N)
forces = np.zeros((N, 3), dtype=np.double)
energy = np.array([0.0], dtype=np.double)
num_particles = np.array([N], dtype=np.intc)
species_code = np.zeros(num_particles, dtype=np.intc)
particle_contributing = np.zeros(num_particles, dtype=np.intc)
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.numberOfParticles, num_particles)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.particleSpeciesCodes, species_code)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.particleContributing,
particle_contributing)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.coordinates, coords)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.partialEnergy, energy)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
error = compute_arguments.set_argument_pointer(
kimpy.compute_argument_name.partialForces, forces)
check_error(error, 'kimpy.compute_argument.set_argument_pointer')
# create neighbor list
neigh = nl.initialize()
# register get neigh callback
error = compute_arguments.set_callback_pointer(
kimpy.compute_callback_name.GetNeighborList, nl.get_neigh_kim(), neigh)
check_error(error, 'kimpy.compute_argument.set_callback_pointer')
# influence distance and cutoff of model
model_influence_dist = kim_model.get_influence_distance()
out = kim_model.get_neighbor_list_cutoffs_and_hints()
model_cutoffs, padding_not_require_neigh_hints = out
print('Model influence distance:', model_influence_dist)
print('Model cutoffs:', model_cutoffs)
print('Model padding neighbors hints:', padding_not_require_neigh_hints)
print()
# species support and code
species_support, code, error = \
kim_model.get_species_support_and_code(kimpy.species_name.Ar)
check_error(error or not species_support,
'kim_model.get_species_support_and_code')
print('Species Ar is supported and its code is:', code)
print()
# setup particle species
species_code[:] = code
# setup particleContributing
particle_contributing[:] = 1
# setup neighbor list
need_neigh = np.ones(N, dtype='intc')
# compute energy and force for different structures
alat = 5.26
min_alat = 0.8 * 5.26
max_alat = 1.2 * 5.26
inc_alat = 0.025 * alat
all_alat = np.arange(min_alat, max_alat, inc_alat)
print('=' * 80)
print('Result for KIM model:', modelname)
print()
print(' energy force norm lattice spacing')
print()
for a in all_alat:
argon = create_fcc_argon(a)
# NOTE cannot change coords address
np.copyto(coords, argon.get_positions())
error = nl.build(neigh, coords, model_influence_dist, model_cutoffs,
need_neigh)
check_error(error, 'nl.build')
error = kim_model.compute(compute_arguments)
print('{:18.10e} {:18.10e} {:18.10e}'.format(energy[0],
np.linalg.norm(forces),
a))
# destory neighbor list
nl.clean(neigh)
# destory compute arguments
error = kim_model.compute_arguments_destroy(compute_arguments)
check_error(error, 'kim_model.compute_arguments_destroy')
# destory model
kimpy.model.destroy(kim_model)
