def main(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import WorkflowFactory, Code
from aiida.work import submit
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
code = Code.get_from_string('{}@{}'.format(code, computer))
workflow = WorkflowFactory('vasp.base')
inputs = AttributeDict()
inputs.structure = create_structure_Si()
inputs.kpoints = create_kpoints()
inputs.incar = create_params_simple()
inputs.code = code
inputs.potcar_family = get_data_node('str', pot_family)
inputs.potcar_mapping = get_data_node('parameter', dict={'Si': 'Si'})
options = AttributeDict()
options.queue_name = queue
options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 4}
inputs.options = get_data_node('parameter', dict=options)
submit(workflow, **inputs)
def test_store_duplicate(fresh_aiida_env, potcar_node_pair):
"""
Storing a duplicate POTCAR node must fail.
Uniqueness constraints to test for:
* ``sha512`` attribute must be unique
* the combination of all other attributes must be unique
"""
potcar_path = data_path('potcar', 'As', 'POTCAR')
file_node = get_data_node('vasp.potcar_file', file=potcar_path)
file_node.set_attribute('sha512', 'foo')
with pytest.raises(UniquenessError):
file_node.store()
file_node = get_data_node('vasp.potcar_file', file=potcar_path)
file_node.set_attribute('symbol', 'Ta')
with pytest.raises(UniquenessError):
file_node.store()
data_node = get_data_node('vasp.potcar', potcar_file_node=potcar_node_pair['file'])
data_node.set_attribute('sha512', 'foo')
with pytest.raises(UniquenessError):
data_node.store()
data_node = get_data_node('vasp.potcar', potcar_file_node=potcar_node_pair['file'])
data_node.set_attribute('symbol', 'Ta')
with pytest.raises(UniquenessError):
data_node.store()
assert get_data_class('vasp.potcar').find_one(symbol='As')
assert get_data_class('vasp.potcar_file').find_one(symbol='As')
def ionic_trajectories(self):
"""Get trajectory properties as TrajectoryData and ArrayData nodes."""
array_node = get_data_node('array')
trajectory_node = get_data_node('array.trajectory')
pmg_trajectory = self.vasprun_obj.ionic_steps
trajectories = {}
for key in pmg_trajectory[0].keys():
trajectories[key] = [
step.get(key, None) for step in pmg_trajectory
]
structures = trajectories.pop('structure')
trajectory_node.set_trajectory(
stepids=arange(len(pmg_trajectory)),
cells=array([
get_data_node('structure', pymatgen=s).cell for s in structures
]),
symbols=array([spec.symbol for spec in structures[0].species]),
positions=array([[site.coords for site in struc.sites]
for struc in structures]))
for key, data in trajectories.items():
data = array(data)
array_node.set_array(key, data)
trajectory_node.set_array(key, data)
return trajectory_node, array_node
def test_base(fresh_aiida_env, vasp_params, potentials, vasp_kpoints, vasp_structure, mock_vasp):
"""Test submitting only, not correctness, with mocked vasp code."""
from aiida.orm import WorkflowFactory, Code
from aiida import work
rmq_config = None
runner = work.Runner(poll_interval=0., rmq_config=rmq_config, enable_persistence=True)
work.set_runner(runner)
base_wf_proc = WorkflowFactory('vasp.base')
mock_vasp.store()
print(mock_vasp.get_remote_exec_path())
comp = mock_vasp.get_computer()
create_authinfo(computer=comp).store()
# ~ os_env = os.environ.copy()
# ~ sp.call(['verdi', 'daemon', 'start'], env=os_env)
# ~ print sp.check_output(['verdi', 'daemon', 'status'], env=os_env)
# ~ print sp.check_output(['which', 'verdi'], env=os_env)
kpoints, _ = vasp_kpoints
inputs = AttributeDict()
inputs.code = Code.get_from_string('mock-vasp@localhost')
inputs.structure = vasp_structure
inputs.incar = vasp_params
inputs.kpoints = kpoints
inputs.potcar_family = get_data_node('str', POTCAR_FAMILY_NAME)
inputs.potcar_mapping = get_data_node('parameter', dict=POTCAR_MAP)
inputs.options = get_data_node(
'parameter', dict={
'queue_name': 'None',
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
}
})
inputs.max_iterations = get_data_node('int', 1)
inputs.settings = get_data_node('parameter', dict={'parser_settings': {'add_structure': False, 'should_parse_CONTCAR': False}})
# ~ workchain = run(base_wf_proc, **inputs)
results = work.run(base_wf_proc, **inputs)
# ~ workchain = load_node(running.pk)
# ~ timeout = 5
# ~ waiting_for = 0
# ~ while not workchain.is_terminated and waiting_for < timeout:
# ~ time.sleep(1)
# ~ waiting_for += 1
assert 'retrieved' in results
assert 'output_parameters' in results
assert 'remote_folder' in results
def test_get_data_node(fresh_aiida_env):
"""Make sure the get_data_node returns objects for the basic data types."""
for data_type in BASIC_DATA_TYPES:
the_module_ref = __import__('aiida.orm',
fromlist=[data_type.capitalize()])
aiida_data_type_class = getattr(the_module_ref, data_type.capitalize())
if data_type == 'bool':
data_node = get_data_node(data_type, True)
aiida_data_node = aiida_data_type_class(True)
assert data_node.value == aiida_data_node.value
if data_type == 'int':
data_node = get_data_node(data_type, 1)
aiida_data_node = aiida_data_type_class(1)
assert data_node.value == aiida_data_node.value
if data_type == 'float':
data_node = get_data_node(data_type, 1.0)
aiida_data_node = aiida_data_type_class(1.0)
assert data_node.value == aiida_data_node.value
if data_type == 'str':
data_node = get_data_node(data_type, '')
aiida_data_node = aiida_data_type_class('')
assert data_node.value == aiida_data_node.value
if data_type == 'list':
data_node = get_data_node(data_type, list=[])
aiida_data_node = aiida_data_type_class(list=[])
assert data_node.get_list() == aiida_data_node.get_list()
if data_type == 'dict':
data_node = get_data_node(data_type, dict={})
aiida_data_node = aiida_data_type_class(dict={})
assert set(data_node.get_dict()) == set(aiida_data_node.get_dict())
with pytest.raises(MissingEntryPointError):
get_data_node('garbage', True)
def test_potcar_from_structure(fresh_aiida_env, potcar_family):
"""Test getting POTCARS from a family for a structure."""
indium_2 = get_data_node('structure')
indium_2.append_atom(position=[0, 0, 0], symbols='In')
indium_2.append_atom(position=[1, 0, 0], symbols='In')
in2_potcars = get_data_class('vasp.potcar').get_potcars_from_structure(indium_2, potcar_family, mapping={'In': 'In_d'})
assert [kind[0] for kind in in2_potcars.keys()] == ['In']
def test_vasp_calc_del_str_ext(run_vasp_calc):
"""Test a run of a basic VASP calculation where one wants to retrieve additional files and store only those."""
# Let us add an additional file to the retrieve_list (which do not delete the file after parse)
# and check if it is actually there
from aiida_vasp.calcs.vasp import VaspCalculation
retrieve_list_ref = ['_scheduler-stdout.txt', '_scheduler-stderr.txt']
inputs = {}
extra_file_to_keep = 'POSCAR'
inputs['settings'] = get_data_node('dict',
dict={
'ALWAYS_STORE':
False,
'ADDITIONAL_RETRIEVE_LIST':
[extra_file_to_keep]
})
_, node = run_vasp_calc(inputs)
retrieve_list_ref = [
'_scheduler-stdout.txt', '_scheduler-stderr.txt', 'POSCAR'
]
retrieve_temporary_list_ref = VaspCalculation._ALWAYS_RETRIEVE_LIST
retrieve_list = node.get_retrieve_list()
retrieve_temporary_list = node.get_retrieve_temporary_list()
assert set(retrieve_temporary_list) == set(retrieve_temporary_list_ref)
assert set(retrieve_list_ref) == set(retrieve_list)
retrieve_list_ref = [
'_scheduler-stdout.txt', '_scheduler-stderr.txt', 'POSCAR'
]
files = node.outputs.retrieved.list_objects()
file_names = [single_file.name for single_file in files]
assert set(file_names) == set(retrieve_list_ref)
def run(self):
import plumpy
from aiida.engine.processes.calcjobs.tasks import RETRIEVE_COMMAND
from aiida.common.folders import SandboxFolder
_ = super(VaspImmigrant, self).run()
# Make sure the retrieve list is set (done in presubmit so we need to call that also)
with SandboxFolder() as folder:
self.presubmit(folder)
settings = self.inputs.get('settings', None)
settings = settings.get_dict() if settings else {}
remote_path = settings.get('import_from_path', None)
if not remote_path:
raise InputValidationError(
'immigrant calculations need an input "settings" containing a key "import_from_path"!'
)
self.node.set_remote_workdir(remote_path) # pylint: disable=protected-access
remotedata = get_data_node('remote',
computer=self.node.computer,
remote_path=remote_path)
remotedata.add_incoming(self.node,
link_type=LinkType.CREATE,
link_label='remote_folder')
remotedata.store()
return plumpy.Wait(msg='Waiting to retrieve', data=RETRIEVE_COMMAND)
def define(cls, spec):
super(VerifyWorkChain, cls).define(spec)
spec.expose_inputs(cls._next_workchain)
spec.input('verify.max_iterations',
valid_type=get_data_class('int'),
required=False,
default=lambda: get_data_node('int', 1),
help="""
The maximum number of iterations to perform.
""")
spec.exit_code(0, 'NO_ERROR', message='the sun is shining')
spec.exit_code(420,
'ERROR_NO_CALLED_WORKCHAIN',
message='no called workchain detected')
spec.exit_code(
500,
'ERROR_UNKNOWN',
message='unknown error detected in the verify workchain')
spec.outline(
cls.initialize,
while_(cls.run_next_workchains)(
cls.init_next_workchain,
cls.run_next_workchain,
cls.verify_next_workchain
),
cls.finalize
) # yapf: disable
spec.expose_outputs(cls._next_workchain)
def test_get_base_data(aiida_env):
"""Make sure we can retrieve the Bool data type through get_data_class."""
bool_cls = get_data_class('bool')
bool_obj = get_data_node('bool', True)
from aiida.orm.data.base import Bool
assert bool_cls == Bool
assert isinstance(bool_obj, Bool)
def test_potcar_from_file(fresh_aiida_env):
"""Test creating a node pair from a file, creating the data node first."""
potcar_cls = get_data_node('vasp.potcar')
_, created = potcar_cls.get_or_create_from_file(data_path('potcar', 'As', 'POTCAR'))
assert created
_, created = potcar_cls.get_or_create_from_file(data_path('potcar', 'As', 'POTCAR'))
assert not created
def test_vasp_calc_extra(run_vasp_calc):
"""Test a run of a basic VASP calculation where one wants to keep additional files after parsing is completed."""
# Let us add an additional file to the retrieve_list (which do not delete the file after parse)
# and check if it is actually there
from aiida_vasp.calcs.vasp import VaspCalculation
inputs = {}
extra_file_to_keep = 'POSCAR'
inputs['settings'] = get_data_node(
'dict', dict={'ADDITIONAL_RETRIEVE_LIST': [extra_file_to_keep]})
_, node = run_vasp_calc(inputs)
retrieve_temporary_list_ref = []
retrieve_list_ref = VaspCalculation._ALWAYS_RETRIEVE_LIST + [
'_scheduler-stdout.txt', '_scheduler-stderr.txt', 'POSCAR'
]
retrieve_temporary_list = node.get_retrieve_temporary_list()
retrieve_list = node.get_retrieve_list()
assert retrieve_temporary_list == retrieve_temporary_list_ref
assert set(retrieve_list_ref) == set(retrieve_list)
files = node.outputs.retrieved.list_objects()
file_names = [single_file.name for single_file in files]
# Exclude Wannier files as they are not in the test set
retrieve_list_ref_no_wannier = [
item for item in retrieve_list_ref if 'wannier' not in item
]
assert set(file_names) == set(retrieve_list_ref_no_wannier)
def _enable_charge_density_restart(self):
"""Enables a restart from a previous charge density file."""
# Make sure we set the restart folder (the charge density file is not
# copied locally, but is present in the folder of the previous remote directory)
self.ctx.inputs.restart_folder = self.ctx.workchains[
-1].outputs.remote_folder
# Also enable the clean_workdir again
self.ctx.inputs.clean_workdir = get_data_node('bool', True)
def vasp_structure_poscar(vasp_structure):
"""Fixture: Well formed POSCAR contents."""
aiida_structure = vasp_structure
if isinstance(vasp_structure, get_data_class('cif')):
ase_structure = vasp_structure.get_ase()
aiida_structure = get_data_node('structure', ase=ase_structure)
writer = PoscarParser(data=aiida_structure)
return writer
def get_output_parameters(self):
"""Get the output parameter node."""
output_parameter_dict = self.vasprun_adapter.output_dict
if self.outcar_adapter:
output_parameter_dict.update(self.outcar_adapter.output_dict)
output_parameters = get_data_node('parameter',
dict=output_parameter_dict)
return output_parameters
def main(pot_family, import_from, queue, code, computer, no_import):
load_dbenv_if_not_loaded()
from aiida.orm import WorkflowFactory, Code
from aiida.work import submit
if not no_import:
click.echo('importing POTCAR files...')
with cli_spinner():
import_pots(import_from, pot_family)
code = Code.get_from_string('{}@{}'.format(code, computer))
workflow = WorkflowFactory('vasp.relax')
inputs = AttributeDict()
inputs.structure = create_structure_perturbed()
inputs.kpoints = AttributeDict()
inputs.kpoints.distance = get_data_node('float', 0.2)
inputs.relax = AttributeDict()
inputs.convergence = AttributeDict()
inputs.convergence.shape = AttributeDict()
inputs.convergence.on = get_data_node('bool', True)
inputs.convergence.positions = get_data_node('float', 0.1)
inputs.incar_add = get_data_node('parameter', dict={
'nsw': 1, 'ediffg': -0.0001, 'encut': 240, 'ismear': 0, 'sigma': 0.1, 'system': 'test-case:test_relax_wf',
}) # yapf: disable
inputs.restart = AttributeDict()
inputs.code = code
inputs.potcar_family = get_data_node('str', pot_family)
inputs.potcar_mapping = get_data_node('parameter', dict={'Si': 'Si'})
options = AttributeDict()
options.queue_name = queue
options.resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 4}
inputs.options = get_data_node('parameter', dict=options)
submit(workflow, **inputs)
def get_param_node(self):
"""
Create a ParameterData node containing the incar key/value pairs.
:kwarg annotate: [True] store the node and add extras to preserve
order and comments of the INCAR. Implies that the node gets stored in the process!
"""
node = get_data_node('parameter', dict=self.get_dict())
return node
def potcar_node_pair(fresh_aiida_env):
"""Create a POTCAR node pair."""
potcar_path = data_path('potcar', 'As', 'POTCAR')
potcar_file_node = get_data_node('vasp.potcar_file', file=potcar_path)
potcar_file_node.store()
return {
'file': potcar_file_node,
'potcar': get_data_class('vasp.potcar').find_one(symbol='As')
}
def test_vasp_calc_delete(run_vasp_calc):
"""Test a run of a basic VASP calculation where one does not want to store the always retrieved files after parsing."""
retrieve_list_ref = ['_scheduler-stdout.txt', '_scheduler-stderr.txt']
inputs = {}
inputs['settings'] = get_data_node('dict', dict={'ALWAYS_STORE': False})
_, node = run_vasp_calc(inputs)
files = node.outputs.retrieved.list_objects()
file_names = [single_file.name for single_file in files]
assert set(file_names) == set(retrieve_list_ref)
def test_potcar_from_structure(fresh_aiida_env, potcar_family):
"""Test getting POTCARS from a family for a structure."""
indium_2 = get_data_node('structure')
indium_2.append_atom(position=[0, 0, 0], symbols='In')
indium_2.append_atom(position=[1, 0, 0], symbols='In', name='In1')
in2_potcars = get_data_class('vasp.potcar').get_potcars_from_structure(indium_2, potcar_family, mapping={'In': 'In_d', 'In1': 'In_d'})
assert set(in2_potcars.keys()) == {'In', 'In1'}
in_d_potcar = get_data_class('vasp.potcar').find(family_name=potcar_family, full_name='In_d')[0]
assert in2_potcars['In'].uuid == in_d_potcar.uuid == in2_potcars['In1'].uuid
def test_parser_dict(fresh_aiida_env, incar_dict_example):
"""
Pass a dict to the INCAR parser.
Should return an AiiDA datastructure for dict.
"""
parser = IncarParser(data=get_data_node('dict', dict=incar_dict_example))
assert isinstance(parser.incar, get_data_class('dict'))
def _structure(self):
"""
Get the input structure as AiiDa StructureData.
This is required in order to support CifData as input as well.
"""
structure = self.inputs.structure
if not hasattr(structure, 'get_pymatgen'):
structure = get_data_node('structure', ase=structure.get_ase())
return structure
def duplicate_potcar_data(potcar_node):
"""Create and store (and return) a duplicate of a given PotcarData node."""
from aiida_vasp.data.potcar import temp_potcar
file_node = get_data_node('vasp.potcar_file')
with temp_potcar(potcar_node.get_content()) as potcar_file:
file_node.add_file(potcar_file.strpath)
file_node.set_attribute('sha512', 'abcd')
file_node.set_attribute('full_name', potcar_node.full_name)
file_node.store()
data_node, _ = get_data_class('vasp.potcar').get_or_create(file_node)
return data_node
def _init_inputs(self):
"""Initialize inputs."""
try:
self._verbose = self.inputs.verbose.value
self.ctx.inputs.verbose = self.inputs.verbose
except AttributeError:
pass
# If we want to keep previous files for relaunch, do not clean remote folders
if self.extract_bands() or self.extract_dos():
self.ctx.inputs.clean_workdir = get_data_node('bool', False)
self._init_structure()
self._init_kpoints()
def vasp_calc_and_ref(create_calc_and_ref, ref_incar):
"""Fixture for non varying setup of a vasp calculation"""
from aiida_vasp.calcs.vasp import VaspCalculation
calc, ref = create_calc_and_ref(VaspCalculation, ref_incar=ref_incar)
calc.use_settings(
get_data_node(
'parameter',
dict={'parser_settings': {
'add_bands': True,
'add_dos': True
}}))
return calc, ref
def prepare_calculation(self):
"""Set the restart folder and set INCAR tags for a restart."""
if isinstance(self.ctx.restart_calc, self._calculation_class):
self.ctx.inputs.restart_folder = self.ctx.restart_calc.out.remote_folder
old_incar = AttributeDict(self.ctx.inputs.incar.get_dict())
incar = old_incar.copy()
if 'istart' in incar:
incar.istart = 1
if 'icharg' in incar:
incar.icharg = 1
if incar != old_incar:
self.ctx.inputs.incar = get_data_node('parameter', dict=incar)
def vasp2w90_calc_and_ref(create_calc_and_ref, ref_incar_vasp2w90,
wannier_params, wannier_projections, ref_win):
"""Fixture for non varying setup of a vasp2w90 calculation"""
from aiida_vasp.calcs.vasp2w90 import Vasp2w90Calculation
calc, ref = create_calc_and_ref(Vasp2w90Calculation,
ref_incar=ref_incar_vasp2w90)
calc.use_wannier_parameters(wannier_params)
calc.use_wannier_projections(wannier_projections)
calc.use_settings(get_data_node('parameter', dict={'poscar_precision':
12}))
ref['win'] = ref_win
return calc, ref
def band_structure(self):
"""Give the band structure as BandsData node."""
bands_node = get_data_node('array.bands')
bands_node.set_kpointsdata(self.actual_kpoints) # has to be set first
try:
bands_object = self.vasprun_obj.get_band_structure()
structure = get_data_node('structure',
pymatgen=bands_object.structure)
bands_node.set_cell_from_structure(structure)
bands_data = bands_object.bands
bands_node_data = []
for spin in [Spin.up, Spin.down]:
if spin in bands_data:
bands_node_data.append(bands_data[spin].transpose())
bands_node_data = array(bands_node_data)
bands_node.set_bands(bands=bands_node_data)
except AttributeError:
if self.logger:
self.logger.warning(
'Band structure could not be parsed, possibly because the final structure was missing from the xml'
)
return bands_node
def test_relax_wc(fresh_aiida_env, vasp_params, potentials, mock_vasp):
# def test_relax_wc(fresh_aiida_env, vasp_params, potentials, mock_vasp, mock_relax_wc):
"""Test submitting only, not correctness, with mocked vasp code."""
from aiida.orm import Code
from aiida.plugins import WorkflowFactory
from aiida.engine import run
workchain = WorkflowFactory('vasp.relax')
mock_vasp.store()
create_authinfo(computer=mock_vasp.computer, store=True)
structure = PoscarParser(file_path=data_path('test_relax_wc', 'inp', 'POSCAR')).structure
kpoints = KpointsParser(file_path=data_path('test_relax_wc', 'inp', 'KPOINTS')).kpoints
parameters = IncarParser(file_path=data_path('test_relax_wc', 'inp', 'INCAR')).incar
parameters['system'] = 'test-case:test_relax_wc'
parameters = {'incar': {k: v for k, v in parameters.items() if k not in ['isif', 'ibrion', 'nsw', 'ediffg']}}
parameters['relax'] = {}
parameters['relax']['perform'] = True
parameters['relax']['algo'] = 'cg'
parameters['relax']['force_cutoff'] = 0.01
inputs = AttributeDict()
inputs.code = Code.get_from_string('mock-vasp@localhost')
inputs.structure = structure
inputs.kpoints = kpoints
inputs.parameters = get_data_node('dict', dict=parameters)
inputs.potential_family = get_data_node('str', POTCAR_FAMILY_NAME)
inputs.potential_mapping = get_data_node('dict', dict=POTCAR_MAP)
inputs.options = get_data_node('dict',
dict={
'withmpi': False,
'queue_name': 'None',
'max_wallclock_seconds': 1,
'import_sys_environment': True,
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
},
})
inputs.max_iterations = get_data_node('int', 1)
inputs.clean_workdir = get_data_node('bool', False)
inputs.verbose = get_data_node('bool', True)
results, node = run.get_node(workchain, **inputs)
assert node.exit_status == 0
assert 'relax' in results
relax = results['relax']
assert 'structure' in relax
sites = relax['structure'].sites
assert sites[0].kind_name == 'Si'
assert sites[1].kind_name == 'Si'
np.testing.assert_allclose(sites[0].position, [4.8125, 4.8125, 4.8125])
np.testing.assert_allclose(sites[1].position, [0.6875, 0.6875, 0.715])
def parameters(self):
"""Assemble the 'output_params' node."""
parameters = {}
outcar_parameters = self._parsed_data.get('ocp_parameters')
if outcar_parameters is not None:
parameters.update(outcar_parameters)
for quantity in self.settings.get('output_params',
DEFAULT_OPTIONS['output_params']):
parameters[quantity] = getattr(self, quantity)
output_parameters = get_data_node('parameter', dict=parameters)
return output_parameters
