def test_inline_export(self):
from aiida.orm.data.cif import CifData
from aiida.tools.dbexporters.tcod import export_values
import tempfile
with tempfile.NamedTemporaryFile() as f:
f.write('''
data_test
_cell_length_a 10
_cell_length_b 10
_cell_length_c 10
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0 0 0
O 0.5 0.5 0.5
''')
f.flush()
a = CifData(file=f.name)
s = a._get_aiida_structure(store=True)
val = export_values(s)
script = val.first_block()['_tcod_file_contents'][1]
function = '_get_aiida_structure_ase_inline'
self.assertNotEqual(script.find(function), script.rfind(function))
def create_cif_data(cls):
with tempfile.NamedTemporaryFile() as f:
filename = f.name
f.write(cls.valid_sample_cif_str)
f.flush()
a = CifData(file=filename,
source={
'version': '1234',
'db_name': 'COD',
'id': '0000001'
})
a.store()
g_ne = Group(name='non_empty_group')
g_ne.store()
g_ne.add_nodes(a)
g_e = Group(name='empty_group')
g_e.store()
return {
TestVerdiDataListable.NODE_ID_STR: a.id,
TestVerdiDataListable.NON_EMPTY_GROUP_ID_STR: g_ne.id,
TestVerdiDataListable.EMPTY_GROUP_ID_STR: g_e.id
}
def _get_output_nodes(self, output_path, error_path):
"""
Extracts output nodes from the standard output and standard error
files.
"""
import os
from aiida.orm.data.cif import CifData
from aiida.orm.data.parameter import ParameterData
cif = None
if output_path is not None and os.path.getsize(output_path) > 0:
cif = CifData(file=output_path)
messages = []
if error_path is not None:
with open(error_path) as f:
content = f.readlines()
messages = [x.strip('\n') for x in content]
self._check_failed(messages)
output_nodes = []
success = True
if cif is not None:
output_nodes.append(('cif', cif))
else:
success = False
output_nodes.append(
('messages', ParameterData(dict={'output_messages': messages})))
return success, output_nodes
def _get_output_nodes(self, output_path, error_path):
"""
Extracts output nodes from the standard output and standard error
files.
"""
from aiida.orm.data.cif import CifData
from aiida.orm.data.parameter import ParameterData
import os
out_folder = self._calc.get_retrieved_node()
output_nodes = []
success = False
if error_path is not None:
with open(error_path) as f:
content = f.readlines()
content = [x.strip('\n') for x in content]
self._check_failed(content)
if len(content) > 0:
success = True
for filename in content:
path = os.path.join(out_folder.get_abs_path('.'), filename)
output_nodes.append(('cif', CifData(file=path)))
if output_path is not None:
with open(output_path) as f:
content = f.readlines()
content = [x.strip('\n') for x in content]
output_nodes.append(
('messages', ParameterData(dict={'output_messages': content})))
return success, output_nodes
def get_ase_structure(self):
"""
:return: ASE structure corresponding to the cif file.
"""
from aiida.orm.data.cif import CifData
import StringIO
return CifData.read_cif(StringIO.StringIO(self.get_corrected_cif()))
def get_ase_structure(self):
"""
:return: ASE structure corresponding to the cif file.
"""
import StringIO
from aiida.orm.data.cif import CifData
cif = correct_cif(self.cif)
return CifData.read_cif(StringIO.StringIO(cif))
def get_ase_structure(self):
"""
Returns ASE representation of the CIF.
.. note:: To be removed, as it is duplicated in
:py:class:`aiida.orm.data.cif.CifData`.
"""
import StringIO
from aiida.orm.data.cif import CifData
return CifData.read_cif(StringIO.StringIO(self.cif))
def importfile(filename):
"""
Import structure into CifData object
"""
import os
from aiida.orm.data.cif import CifData
try:
node, _ = CifData.get_or_create(os.path.abspath(filename))
echo.echo_success("imported {}".format(str(node)))
except ValueError as err:
echo.echo_critical(err)
def get_cif_node(self):
"""
Create a CIF node, that can be used in AiiDA workflow.
:return: :py:class:`aiida.orm.data.cif.CifData` object
"""
from aiida.orm.data.cif import CifData
import tempfile
with tempfile.NamedTemporaryFile() as f:
f.write(self.cif)
f.flush()
return CifData(file=f.name, source=self.source)
def get_cif_node(self, store=False):
"""
Creates a CIF node, that can be used in AiiDA workflow.
:return: :py:class:`aiida.orm.data.cif.CifData` object
"""
from aiida.common.utils import md5_file
from aiida.orm.data.cif import CifData
import tempfile
cifnode = None
with tempfile.NamedTemporaryFile() as f:
f.write(self.cif)
f.flush()
cifnode = CifData(file=f.name, source=self.source)
# Maintaining backwards-compatibility. Parameter 'store' should
# be removed in the future, as the new node can be stored later.
if store:
cifnode.store()
return cifnode
def test_resource_validation(self):
calc = CiffilterCalculation()
calc.use_cif(CifData())
for key in ['num_machines', 'num_mpiprocs_per_machine',
'tot_num_mpiprocs']:
with self.assertRaises(FeatureNotAvailable):
calc.set_resources({key: 2})
# Inner modification of resource parameters:
calc._set_attr('jobresource_params', {key: 2})
with self.assertRaises(FeatureNotAvailable):
calc._validate_resources(**calc.get_resources())
calc.set_resources({key: 1})
def get_farthest_cif():
nodes = ParameterData.query()
cif_type = CifData._query_type_string
depth = models.DbPath.objects.filter(
child__in=nodes, parent__type__contains=cif_type).distinct().order_by(
'-depth').values_list('depth')[0][0]
q = models.DbPath.objects.filter(parent__type__contains=cif_type,
child__in=nodes,
depth=depth).distinct()
res = CifData.query(children__in=nodes,
child_paths__in=q).distinct().order_by('ctime')
return list(res)
def test_run_workchain(self):
"""Test running the WorkChain"""
from aiida.work.run import run
from aiida.orm.data.cif import CifData
from aiida_phtools.workflows.dmatrix import DistanceMatrixWorkChain
structure = CifData(file=os.path.join(pt.TEST_DIR, 'HKUST-1.cif'),
parse_policy='lazy')
outputs = run(
DistanceMatrixWorkChain,
structure=structure,
zeopp_code=self.zeopp_code,
pore_surface_code=self.pore_surface_code,
distance_matrix_code=self.distance_matrix_code,
rips_code=self.rips_code,
)
print(outputs)
def get_farthest_cif(with_attr=False):
nodes = ParameterData.query().with_entities('id')
cif_type = CifData._query_type_string
depth = (sa.session.query(DbPath.depth).filter(
DbPath.child_id.in_(nodes)).join(DbNode, DbPath.parent).filter(
DbNode.type.like("%{}%".format(cif_type))).order_by(
DbPath.depth.desc()).distinct()[0])[0]
q = (DbPath.query.filter(DbPath.child_id.in_(nodes)).join(
DbNode, DbPath.parent).filter(DbNode.type.like(
"%{}%".format(cif_type))).filter(
DbPath.depth == depth).distinct().with_entities(DbPath.id))
res = (CifData.query(children__id__in=nodes,
child_paths__id__in=q).distinct().order_by(
DbNode.ctime))
if not with_attr:
res = res.options(defer(DbNode.attributes), defer(DbNode.extras))
return res.all()
"ExternalPressure": 5e5,
},
"Component": [{
"MoleculeName": "methane",
"MoleculeDefinition": "TraPPE",
"TranslationProbability": 0.5,
"ReinsertionProbability": 0.5,
"SwapProbability": 1.0,
"CreateNumberOfMolecules": 0,
}],
})
calc.use_parameters(parameters)
# framework structure
pwd = os.path.dirname(os.path.realpath(__file__))
framework = CifData(file=pwd + '/test_raspa_attach_file/TCC1RS.cif')
calc.use_structure(framework)
# restart file
calc.use_retrieved_parent_folder(load_node(parent_calc).out.retrieved)
# resources
calc.set_max_wallclock_seconds(30 * 60) # 30 min
calc.set_resources({"num_machines": 1, "num_mpiprocs_per_machine": 1})
calc.set_withmpi(False)
#calc.set_queue_name("serial")
# store and submit
calc.store_all()
calc.submit()
"Framework": 0,
"UnitCells": "1 1 1",
"HeliumVoidFraction": 0.149,
"ExternalTemperature": 300.0,
"ExternalPressure": 5e5,
},
"Component": [{
"MoleculeName": "methane",
"MoleculeDefinition": "TraPPE",
"TranslationProbability": 0.5,
"ReinsertionProbability": 0.5,
"SwapProbability": 1.0,
"CreateNumberOfMolecules": 0,
}],
}
parameters = ParameterData(dict=params_dict)
# Additional files
pwd = os.path.dirname(os.path.realpath(__file__))
structure = CifData(file=pwd + '/test_raspa_attach_file/TCC1RS.cif')
code = test_and_get_code('raspa@deneb', expected_code_type='raspa')
submit(
RaspaConvergeWorkChain,
code=code,
structure=structure,
parameters=parameters,
options=options,
_label='MyFirstWokchain',
)
from __future__ import absolute_import
from __future__ import print_function
import os
from aiida.common.example_helpers import test_and_get_code
from aiida.orm.data.base import Float
from aiida.orm.data.cif import CifData
from aiida.work.run import submit
from aiida_zeopp.workflows import ZeoppBlockPocketsWorkChain
probe_radius = 1.8
pwd = os.path.dirname(os.path.realpath(__file__))
print((pwd + "/structure.cif"))
structure = CifData(file=pwd + "/structure.cif")
# replace 'network@localhost' with your zeo++ AiiDA code
code = test_and_get_code('network@localhost',
expected_code_type='zeopp.network')
future = submit(
ZeoppBlockPocketsWorkChain,
probe_radius=Float(probe_radius),
structure=structure,
zeopp_code=code,
)
print(future)
""" Example submission of work chain """
import os
from aiida_phtools.workflows.dmatrix import DistanceMatrixWorkChain
import aiida_phtools.tests as pt
import aiida_zeopp.tests as zt
import aiida_gudhi.tests as gt
from aiida.work.run import submit
from aiida.orm.data.cif import CifData
from aiida_zeopp.tests import TEST_DIR
structure = CifData(file=os.path.join(TEST_DIR, 'HKUST-1.cif'),
parse_policy='lazy')
outputs = submit(
DistanceMatrixWorkChain,
structure=structure,
zeopp_code=zt.get_code(entry_point='zeopp.network'),
pore_surface_code=pt.get_code(entry_point='phtools.surface'),
distance_matrix_code=pt.get_code(entry_point='phtools.dmatrix'),
rips_code=gt.get_code(entry_point='gudhi.rdm'),
)
def test_cif_structure_roundtrip(self):
from aiida.tools.dbexporters.tcod import export_cif, export_values
from aiida.orm import Code
from aiida.orm import JobCalculation
from aiida.orm.data.cif import CifData
from aiida.orm.data.parameter import ParameterData
from aiida.orm.data.upf import UpfData
from aiida.orm.data.folder import FolderData
from aiida.common.folders import SandboxFolder
from aiida.common.datastructures import calc_states
import tempfile
with tempfile.NamedTemporaryFile() as f:
f.write('''
data_test
_cell_length_a 10
_cell_length_b 10
_cell_length_c 10
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0 0 0
O 0.5 0.5 0.5
''')
f.flush()
a = CifData(file=f.name)
c = a._get_aiida_structure()
c.store()
pd = ParameterData()
code = Code(local_executable='test.sh')
with tempfile.NamedTemporaryFile() as f:
f.write("#/bin/bash\n\necho test run\n")
f.flush()
code.add_path(f.name, 'test.sh')
code.store()
calc = JobCalculation(computer=self.computer)
calc.set_resources({'num_machines': 1, 'num_mpiprocs_per_machine': 1})
calc.add_link_from(code, "code")
calc.set_environment_variables({
'PATH': '/dev/null',
'USER': '******'
})
with tempfile.NamedTemporaryFile(prefix="Fe") as f:
f.write("<UPF version=\"2.0.1\">\nelement=\"Fe\"\n")
f.flush()
upf = UpfData(file=f.name)
upf.store()
calc.add_link_from(upf, "upf")
with tempfile.NamedTemporaryFile() as f:
f.write("data_test")
f.flush()
cif = CifData(file=f.name)
cif.store()
calc.add_link_from(cif, "cif")
calc.store()
calc._set_state(calc_states.SUBMITTING)
with SandboxFolder() as f:
calc._store_raw_input_folder(f.abspath)
fd = FolderData()
with open(
fd._get_folder_pathsubfolder.get_abs_path(
calc._SCHED_OUTPUT_FILE), 'w') as f:
f.write("standard output")
f.flush()
with open(
fd._get_folder_pathsubfolder.get_abs_path(
calc._SCHED_ERROR_FILE), 'w') as f:
f.write("standard error")
f.flush()
fd.store()
fd.add_link_from(calc, calc._get_linkname_retrieved(), LinkType.CREATE)
pd.add_link_from(calc, "calc", LinkType.CREATE)
pd.store()
with self.assertRaises(ValueError):
export_cif(c, parameters=pd)
c.add_link_from(calc, "calc", LinkType.CREATE)
export_cif(c, parameters=pd)
values = export_values(c, parameters=pd)
values = values['0']
self.assertEquals(values['_tcod_computation_environment'],
['PATH=/dev/null\nUSER=unknown'])
self.assertEquals(values['_tcod_computation_command'],
['cd 1; ./_aiidasubmit.sh'])
def store_structure(self, name, description=None):
structure_ase = self.get_ase(self.tmp_folder + '/' + name)
if structure_ase is None:
return
# determine data source
if name.endswith('.cif'):
source_format = 'CIF'
else:
source_format = 'ASE'
# perform conversion
if self.data_format.value == 'CifData':
if source_format == 'CIF':
from aiida.orm.data.cif import CifData
structure_node = CifData(file=self.tmp_folder + '/' + name,
scan_type='flex',
parse_policy='lazy')
else:
from aiida.orm.data.cif import CifData
structure_node = CifData()
structure_node.set_ase(structure_ase)
else:
# Target format is StructureData
from aiida.orm.data.structure import StructureData
structure_node = StructureData(ase=structure_ase)
#TODO: Figure out whether this is still necessary for StructureData
# ensure that tags got correctly translated into kinds
for t1, k in zip(structure_ase.get_tags(),
structure_node.get_site_kindnames()):
t2 = int(k[-1]) if k[-1].isnumeric() else 0
assert t1 == t2
if description is None:
structure_node.description = self.get_description(
structure_ase, name)
else:
structure_node.description = description
structure_node.label = ".".join(name.split('.')[:-1])
structure_node.store()
self.structure_node = structure_node
print("Stored in AiiDA: " + repr(structure_node))
def create_cif_data(cls, cmd_to_nodeid_map, cmd_to_nodeid_map_for_groups,
cmd_to_nodeid_map_for_nuser, group, new_user):
from aiida.orm.data.cif import CifData
from aiida.cmdline.commands.data import _Cif
import tempfile
# Create the CIF data nodes
with tempfile.NamedTemporaryFile() as f:
f.write('''
data_9012064
_space_group_IT_number 166
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 4.395
_cell_length_b 4.395
_cell_length_c 30.440
_cod_database_code 9012064
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi 0.00000 0.00000 0.40046 0.02330
Te1 0.00000 0.00000 0.00000 0.01748
Te2 0.00000 0.00000 0.79030 0.01912
''')
f.flush()
c1 = CifData(file=f.name)
c1.store()
c2 = CifData(file=f.name)
c2.store()
# Keep track of the created objects
cmd_to_nodeid_map[_Cif] = [c1.id, c2.id]
# Add the second CIF data to the group
group.add_nodes([c2])
# Keep track of the id of the node that you added to the group
cmd_to_nodeid_map_for_groups[_Cif] = c2.id
# Create a Cif node belonging to another user
c3 = CifData(file=f.name)
c3.dbnode.user = new_user._dbuser
c3.store()
# Put it is to the right map
cmd_to_nodeid_map_for_nuser[_Cif] = [c3.id]
def xyz2cif(fname):
"""
Convert xyz file produced by DDEC program to a cif file.
"""
f = open(fname)
lines = f.readlines()
f.close()
# Number of atoms
natoms = int(lines[0])
# Extract an array of charges
cell_string = lines[1]
charges = [i.split()[4] for i in lines[2:natoms + 2]]
# Extract cell
cell_unformatted = re.search(r"\[.*?\]",
cell_string).group(0)[1:-1].split(',')
cell = [
re.search(r"\{.*?\}", e).group(0)[1:-1].split()
for e in cell_unformatted
]
# Create a temporary file that contains the structure
# in cif format
buf = tempfile.TemporaryFile()
# Create an ase object, specify unitcell
# write it into the buffer file
ase_obj = read(fname)
ase_obj.set_cell(cell)
ase_obj.write(buf, format='cif')
# Read the cif file into from the buffer a CifFile
# object
buf.seek(0)
cf = CifFile.ReadCif(buf)
buf.close()
# Manipulate the cif parameters
img0 = cf.dictionary['image0']
img0.RemoveItem('_atom_site_label')
img0.RemoveItem('_atom_site_occupancy')
img0.RemoveItem('_atom_site_thermal_displace_type')
img0.RemoveItem('_atom_site_B_iso_or_equiv')
img0.ChangeItemOrder('_atom_site_type_symbol', 0)
# Add chaages and placing them into the _atom_site_charge
# loop
img0.AddItem('_atom_site_charge', charges)
img0.AddLoopName('_atom_site_type_symbol', '_atom_site_charge')
# Add _atom_site_label loop that is the same as _atom_site_type_symbol one
asts = img0.GetFullItemValue('_atom_site_type_symbol')[0]
img0.AddItem('_atom_site_label', asts)
img0.AddLoopName('_atom_site_type_symbol', '_atom_site_label')
img0.ChangeItemOrder('_atom_site_label', 1)
# Add two more items and placing them before the loops
img0.AddItem('_symmetry_space_group_name_H-M', 'P 1')
img0.ChangeItemOrder('_symmetry_space_group_name_h-m', -1)
img0.AddItem('_space_group_name_Hall', 'P 1')
img0.ChangeItemOrder('_space_group_name_Hall', -1)
ciffile = tempfile.NamedTemporaryFile(suffix='.cif')
with open(ciffile.name, 'w') as f:
f.write(cf.WriteOut() + '\n')
return CifData(file=ciffile.name, scan_type='flex', parse_policy='lazy')