def test_main():
version = kimpy.sem_ver.get_sem_ver()
ls_less_than, error = kimpy.sem_ver.is_less_than('2.0.1', '2.1.0')
check_error(error, 'kimpy.sem_ver.is_less_than')
out = kimpy.sem_ver.parse_sem_ver(version)
version_related = out[:-1]
version_rebuilt_1 = '{}.{}.{}{}+{}'.format(*version_related)
version_rebuilt_2 = '{}.{}.{}-{}+{}'.format(*version_related)
assert ls_less_than == 1
assert version in (version_rebuilt_1, version_rebuilt_2)
def dirs_for_collection(collection, col):
for it in [
kimpy.collection_item_type.modelDriver,
kimpy.collection_item_type.portableModel,
kimpy.collection_item_type.simulatorModel,
]:
extent, error = col.cache_list_of_directory_names(collection, it)
check_error(error, 'cache_list_of_directory_names')
print(str(collection), ':', str(it), ':')
for i in range(extent):
name, error = col.get_directory_name(i)
check_error(error, 'get_directory_name')
print(' ', name)
def get_neigh(data, cutoffs, neighbor_list_index, particle_number):
error = 0
# we only support one neighbor list
rcut = data['cutoff']
if len(cutoffs) != 1 or cutoffs[0] > rcut:
error = 1
if neighbor_list_index != 0:
error = 1
# invalid id
number_of_particles = data['num_particles']
if particle_number >= number_of_particles or particle_number < 0:
error = 1
check_error(error, 'get_neigh')
neighbors = data['neighbors'][particle_number]
return (neighbors, error)
def test_main():
# create contributing atoms
alat = 2.46
d = 3.35
cell, contrib_coords, contrib_species = create_graphite_unit_cell(alat, d)
# create padding atoms
cutoffs = np.array([d + 0.01, d + 0.02], dtype=np.double)
influence_dist = cutoffs[1]
pbc = np.array([1, 1, 1], dtype=np.intc)
out = nl.create_paddings(influence_dist, cell, pbc,
contrib_coords, contrib_species)
pad_coords, pad_species, pad_image, error = out
check_error(error, 'nl.create_padding')
assert pad_coords.shape == (96, 3)
# print('pad_coords is of shape:', pad_coords.shape)
coords = np.concatenate((contrib_coords, pad_coords))
coords = np.asarray(coords, dtype=np.double)
species = np.concatenate((contrib_species, pad_species))
species = np.asarray(species, dtype=np.intc)
fname = 'atoms.xyz'
write_XYZ(fname, cell, species, coords)
# flag to indicate wheter create neighbor list for an atom
n_pad = pad_coords.shape[0]
n_contrib = contrib_coords.shape[0]
need_neigh = np.concatenate((np.ones(n_contrib), np.zeros(n_pad)))
need_neigh = np.asarray(need_neigh, dtype=np.intc)
# create neighbor list
neigh = nl.initialize()
error = nl.build(neigh, coords, influence_dist, cutoffs, need_neigh)
check_error(error, 'nl.build')
# build again (it will automatically empty previous neigh list)
error = nl.build(neigh, coords, influence_dist, cutoffs, need_neigh)
check_error(error, 'nl.build')
# test get neigh function
neigh_list_index = 0
particle = 1
num_neigh, neighbors, error = nl.get_neigh(
neigh, cutoffs, neigh_list_index, particle)
check_error(error, 'nl.get_neigh')
assert num_neigh == 14
# print('Atom 1 has {} neighbors:'.format(num_neigh), end=' ')
# for i in neighbors:
# print(i, end=' ')
neigh_list_index = 1
particle = 4
num_neigh, neighbors, error = nl.get_neigh(
neigh, cutoffs, neigh_list_index, particle)
check_error(error, 'nl.get_neigh')
assert num_neigh == 0
# expect error message from this
# neigh_list_index = 1
# particle = n_contrib + n_pad
# num_neigh, neighbors, error = nl.get_neigh(neigh, cutoffs, neigh_list_index, particle)
# assert error == 1
# delete neighbor list
nl.clean(neigh)
# remove the created file
try:
os.remove(fname)
os.remove('kim.log')
except:
pass
def test_main():
modelname = 'ex_model_Ar_P_Morse'
# modelname = 'Three_Body_Stillinger_Weber_Si__MO_405512056662_004'
# modelname = 'LennardJones612_Universal__MO_826355984548_002'
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')
# neighbor list
neigh = dict()
# register get neigh callback
error = compute_arguments.set_callback(
kimpy.compute_callback_name.GetNeighborList, get_neigh, neigh)
check_error(error, 'kimpy.compute_argument.set_callback')
# 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
# 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 should not change coords address
np.copyto(coords, argon.get_positions())
# NOTE safe to change content of neigh
create_neigh(coords, model_influence_dist, neigh)
error = kim_model.compute(compute_arguments)
print('{:18.10e} {:18.10e} {:18.10e}'.format(energy[0],
np.linalg.norm(forces),
a))
# destory compute arguments
error = kim_model.compute_arguments_destroy(compute_arguments)
check_error(error, 'kim_model.compute_arguments_destroy')
out = kim_model.is_routine_present(
kimpy.model_routine_name.WriteParameterizedModel)
present, required, error = out
check_error(error, 'kim_model.is_routine_present')
if present:
kim_model.write_parameterized_model('.', 'Morse_Ar')
try:
os.remove('Morse_Ar.params')
os.remove('CMakeLists.txt')
os.remove('kim.log')
except:
pass
# destory model
kimpy.model.destroy(kim_model)
def example_main():
col, error = kimpy.collections.create()
check_error(error, 'collections.create')
project, semver = col.get_project_name_and_sem_ver()
print('Project:', project)
print('semVer:', semver)
for it in [
kimpy.collection_item_type.modelDriver,
kimpy.collection_item_type.portableModel,
kimpy.collection_item_type.simulatorModel,
]:
name, error = col.get_environment_variable_name(it)
check_error(error, 'get_environment_variable_name')
print(str(it), ' env name:', name)
name, value = col.get_configuration_file_environment_variable()
print('config file env name:', name)
print('config file env value:', value)
filename = col.get_configuration_file_name()
print('config file name:', filename)
for kc in [
kimpy.collection.system,
kimpy.collection.user,
kimpy.collection.environmentVariable,
kimpy.collection.currentWorkingDirectory,
]:
dirs_for_collection(kc, col)
for kc in [
kimpy.collection.system,
kimpy.collection.user,
kimpy.collection.environmentVariable,
kimpy.collection.currentWorkingDirectory,
]:
names_for_collection(kc, col)
for it in [
kimpy.collection_item_type.modelDriver,
kimpy.collection_item_type.portableModel,
kimpy.collection_item_type.simulatorModel,
]:
extent, error = col.cache_list_of_item_names_by_type(it)
check_error(error, 'cache_list_of_item_names_by_type')
print(str(it), ':')
for i in range(extent):
name, error = col.get_item_name_by_type(i)
check_error(error, 'get_item_name_by_type')
print(' ', name)
filename, collection, error = \
col.get_item_library_file_name_and_collection(
kimpy.collection_item_type.simulatorModel,
'Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu',)
check_error(error, 'get_item_library_file_name_and_collection')
msg = 'Simulator Model Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu '
msg += 'has library name "{}" and is part of the '.format(filename)
msg += '"{}" collection'.format(str(collection))
print(msg)
extent, error = col.cache_list_of_item_metadata_files(
kimpy.collection_item_type.simulatorModel,
"Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu",
)
check_error(error, 'cache_list_of_item_metadata_files')
for i in range(extent):
file_name, file_length, file_raw_data, \
avail_as_str, file_str, error = col.get_item_metadata_file(i)
check_error(error, 'get_item_metadata_file')
msg = 'Metadata file {} ({}) '.format(i, file_name)
msg += 'is of length {}'.format(file_length)
print(msg)
print(file_str)
kimpy.collections.destroy(col)
def example_main():
modelname = 'Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu'
sm, error = kimpy.simulator_model.create(modelname)
check_error(error, 'simulator_model.create')
name, version = sm.get_simulator_name_and_version()
print('Simulator name:', name)
print('Simulator version:', version)
extent = sm.get_number_of_supported_species()
print('Simulator supports {} species.'.format(extent))
for i in range(extent):
species, error = sm.get_supported_species(i)
check_error(error, 'get_supported_species')
print('{} {}'.format(i, species))
error = sm.add_template_map('atom-type-sym-list', 'Pb Pb Au Pb')
check_error(error, 'add_template_map')
sm.close_template_map()
number_fields = sm.get_number_of_simulator_fields()
print('Simulator model has {} fields.'.format(number_fields))
for i in range(number_fields):
extent, field_name, error = sm.get_simulator_field_metadata(i)
check_error(error, 'get_simulator_field_metadata')
print('Field {} is {} and has lines: {}'.format(i, field_name, extent))
for j in range(extent):
field_line, error = sm.get_simulator_field_line(i, j)
check_error(error, 'get_simulator_field_line')
print(' ', field_line)
dirname = sm.get_parameter_file_directory_name()
print('Simulator model parameter directory name is:', dirname)
specname = sm.get_specification_file_name()
print('Simulator model specification file name is:', specname)
fname = join(dirname, specname)
with open(fname, 'r') as f:
print(f.read())
num_param_files = sm.get_number_of_parameter_files()
print('Simulator model has {} parameter files.'.format(num_param_files))
for i in range(num_param_files):
paramname, error = sm.get_parameter_file_name(i)
check_error(error, 'get_parameter_file_name')
print('Parameter file {} has name: {}'.format(i, paramname))
fname = join(dirname, paramname)
with open(fname, 'r') as f:
print(f.read())
kimpy.simulator_model.destroy(sm)
def test_main():
modelname = 'LennardJones612_UniversalShifted__MO_959249795837_003'
# 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')
# create compute arguments
compute_arguments, error = kim_model.compute_arguments_create()
check_error(error, 'kim_model.compute_arguments_create')
# register argument
argon = get_argon_dimer()
coords = np.asarray(argon.get_positions(), dtype=np.double)
N = coords.shape[0]
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')
# 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')
# setup particle species
species_code[:] = code
# setup particleContributing
particle_contributing[:] = 1
# register callbacks
error = compute_arguments.set_callback(
kimpy.compute_callback_name.GetNeighborList, get_neigh, neigh_data)
check_error(error, 'kimpy.compute_argument.set_callback')
error = compute_arguments.set_callback(
kimpy.compute_callback_name.ProcessDEDrTerm, process_dEdr, dEdr_data)
check_error(error, 'kimpy.compute_argument.set_callback')
error = compute_arguments.set_callback(
kimpy.compute_callback_name.ProcessD2EDr2Term, process_d2Edr2,
d2Edr2_data)
check_error(error, 'kimpy.compute_argument.set_callback')
# 1st call of compute
error = kim_model.compute(compute_arguments)
check_error(error, 'kim_model.compute')
# 2nd call of compute
neigh_data['key'] = 2
dEdr_data['key'] = 2
d2Edr2_data['key'] = 2
error = kim_model.compute(compute_arguments)
check_error(error, 'kim_model.compute')
# destory compute arguments and model
error = kim_model.compute_arguments_destroy(compute_arguments)
check_error(error, 'kim_model.compute_arguments_destroy')
kimpy.model.destroy(kim_model)
# check callback can modify local data
assert neigh_data['key'] == 3
assert neigh_data['new_key'] == 1
assert dEdr_data['key'] == 3
assert dEdr_data['new_key'] == 1
assert d2Edr2_data['key'] == 3
assert d2Edr2_data['new_key'] == 1
