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 results(self):
"""Attach the output parameters and structure of the last workchain to the outputs."""
if self.ctx.is_converged and self.ctx.iteration <= self.inputs.max_meta_convergence_iterations.value:
self.report('workchain completed after {} iterations'.format(
self.ctx.iteration))
else:
self.report(
'maximum number of meta convergence iterations exceeded')
# Get the latest workchain, which is either the workchain_scf if it ran or otherwise the last regular workchain
try:
workchain = self.ctx.workchain_scf
structure = workchain.inp.structure
except AttributeError:
workchain = self.ctx.workchains[-1]
structure = workchain.out.output_structure
if 'group' in self.inputs:
# Retrieve the final successful PwCalculation through the output_parameters of the PwBaseWorkChain
try:
calculation = workchain.out.output_parameters.get_inputs(
node_type=PwCalculation)[0]
except (AttributeError, IndexError):
self.report(
'could not retrieve the last run PwCalculation to add to the result group'
)
else:
group, _ = Group.get_or_create(name=self.inputs.group.value)
group.add_nodes(calculation)
self.report(
"storing the final PwCalculation<{}> in the group '{}'".
format(calculation.pk, self.inputs.group.value))
self.out_many(self.exposed_outputs(workchain, PwBaseWorkChain))
self.out('output_structure', structure)
def create_structure_data():
from aiida.orm.data.structure import StructureData, Site, Kind
from aiida.orm.group import Group
alat = 4. # angstrom
cell = [
[
alat,
0.,
0.,
],
[
0.,
alat,
0.,
],
[
0.,
0.,
alat,
],
]
# BaTiO3 cubic structure
struc = StructureData(cell=cell)
struc.append_atom(position=(0., 0., 0.), symbols='Ba')
struc.append_atom(position=(alat / 2., alat / 2., alat / 2.),
symbols='Ti')
struc.append_atom(position=(alat / 2., alat / 2., 0.), symbols='O')
struc.append_atom(position=(alat / 2., 0., alat / 2.), symbols='O')
struc.append_atom(position=(0., alat / 2., alat / 2.), symbols='O')
struc.store()
# Create 2 groups and add the data to one of them
g_ne = Group(name='non_empty_group')
g_ne.store()
g_ne.add_nodes(struc)
g_e = Group(name='empty_group')
g_e.store()
return {
TestVerdiDataListable.NODE_ID_STR: struc.id,
TestVerdiDataListable.NON_EMPTY_GROUP_ID_STR: g_ne.id,
TestVerdiDataListable.EMPTY_GROUP_ID_STR: g_e.id
}
def test_group_batch_size(self):
"""
Test that the group addition in batches works as expected.
"""
from aiida.orm.group import Group
from aiida.orm.data import Data
# Create 100 nodes
nodes = []
for _ in range(100):
nodes.append(Data().store())
# Add nodes to groups using different batch size. Check in the end the
# correct addition.
batch_sizes = (1, 3, 10, 1000)
for batch_size in batch_sizes:
group = Group(name='test_batches_' + str(batch_size)).store()
group.add_nodes(nodes, skip_orm=True, batch_size=batch_size)
self.assertEqual(set(_.pk for _ in nodes),
set(_.pk for _ in group.nodes))
def test_creation_from_dbgroup(self):
n = Node().store()
g = Group(name='testgroup_from_dbgroup')
g.store()
g.add_nodes(n)
dbgroup = g.dbgroup
with self.assertRaises(ValueError):
# Cannot pass more parameters, even if valid, if
# dbgroup is specified
Group(dbgroup=dbgroup, name="test")
gcopy = Group(dbgroup=dbgroup)
self.assertEquals(g.pk, gcopy.pk)
self.assertEquals(g.uuid, gcopy.uuid)
# To avoid to find it in further tests
g.delete()
def setUpClass(cls, *args, **kwargs):
"""
Create some data needed for the tests
"""
super(TestVerdiDataCommands, cls).setUpClass()
from aiida.orm.user import User
from aiida.orm.group import Group
# Create a secondary user
new_email = "[email protected]"
new_user = User(email=new_email)
new_user.force_save()
# Create a group to add specific data inside
g1 = Group(name=cls.group_name)
g1.store()
cls.group_id = g1.id
cls.create_bands_data(cls.cmd_to_nodeid_map,
cls.cmd_to_nodeid_map_for_groups,
cls.cmd_to_nodeid_map_for_nuser, g1, new_user)
cls.create_structure_data(cls.cmd_to_nodeid_map,
cls.cmd_to_nodeid_map_for_groups,
cls.cmd_to_nodeid_map_for_nuser, g1,
new_user)
cls.create_cif_data(cls.cmd_to_nodeid_map,
cls.cmd_to_nodeid_map_for_groups,
cls.cmd_to_nodeid_map_for_nuser, g1, new_user)
cls.create_trajectory_data(cls.cmd_to_nodeid_map,
cls.cmd_to_nodeid_map_for_groups,
cls.cmd_to_nodeid_map_for_nuser, g1,
new_user)
def results(self):
"""Attach the desired output nodes directly as outputs of the workchain."""
self.report('workchain succesfully completed')
self.out('scf_parameters',
self.ctx.workchain_scf.out.output_parameters)
self.out('band_parameters',
self.ctx.workchain_bands.out.output_parameters)
self.out('band_structure', self.ctx.workchain_bands.out.output_band)
if 'group' in self.inputs:
output_band = self.ctx.workchain_bands.out.output_band
group, _ = Group.get_or_create(name=self.inputs.group.value)
group.add_nodes(output_band)
self.report("storing the output_band<{}> in the group '{}'".format(
output_band.pk, self.inputs.group.value))
def load_example_structures():
""" Read input structures into the database
Structures are read from subfolder "example-structures"
and stored in the group "example-structures".
:return: group of available structures
"""
from aiida.orm.group import Group
try:
group = Group.get(name=group_name)
except NotExistent:
import glob
import os
from ase.io import read
from aiida.orm.data.structure import StructureData
paths = glob.glob(group_name + '/*.cif')
structure_nodes = []
for path in paths:
fname = os.path.basename(path)
name = os.path.splitext(fname)[0]
structure = StructureData(ase=read(path))
if "ML" in name:
# surface normal of monolayers should be oriented along z
structure.set_pbc([True, True, False])
else:
structure.set_pbc([True, True, True])
structure.label = name
print("Storing {} in database".format(name))
structure.store()
structure_nodes.append(structure)
group = Group(name=group_name)
group.store()
group.description = "\
Set of atomic structures used by examples for AiiDA plugins of different codes"
group.add_nodes(structure_nodes)
return group
def test_name_desc(self):
g = Group(name='testgroup2', description='some desc')
self.assertEquals(g.name, 'testgroup2')
self.assertEquals(g.description, 'some desc')
self.assertTrue(g.is_user_defined)
g.store()
# Same checks after storing
self.assertEquals(g.name, 'testgroup2')
self.assertTrue(g.is_user_defined)
self.assertEquals(g.description, 'some desc')
# To avoid to find it in further tests
g.delete()
def _list_calculations_old(cls, states=None, past_days=None, group=None,
group_pk=None, all_users=False, pks=[],
relative_ctime=True):
"""
Return a string with a description of the AiiDA calculations.
.. todo:: does not support the query for the IMPORTED state (since it
checks the state in the Attributes, not in the DbCalcState table).
Decide which is the correct logic and implement the correct query.
:param states: a list of string with states. If set, print only the
calculations in the states "states", otherwise shows all.
Default = None.
:param past_days: If specified, show only calculations that were
created in the given number of past days.
:param group: If specified, show only calculations belonging to a
user-defined group with the given name.
Can use colons to separate the group name from the type,
as specified in :py:meth:`aiida.orm.group.Group.get_from_string`
method.
:param group_pk: If specified, show only calculations belonging to a
user-defined group with the given PK.
:param pks: if specified, must be a list of integers, and only
calculations within that list are shown. Otherwise, all
calculations are shown.
If specified, sets state to None and ignores the
value of the ``past_days`` option.")
:param relative_ctime: if true, prints the creation time relative from now.
(like 2days ago). Default = True
:param all_users: if True, list calculation belonging to all users.
Default = False
:return: a string with description of calculations.
"""
# I assume that calc_states are strings. If this changes in the future,
# update the filter below from dbattributes__tval to the correct field.
from aiida.backends.djsite.db.models import DbAuthInfo, DbAttribute
from aiida.daemon.timestamps import get_last_daemon_timestamp
if states:
for state in states:
if state not in calc_states:
return "Invalid state provided: {}.".format(state)
warnings_list = []
now = timezone.now()
if pks:
q_object = Q(pk__in=pks)
else:
q_object = Q()
if group is not None:
g_pk = Group.get_from_string(group).pk
q_object.add(Q(dbgroups__pk=g_pk), Q.AND)
if group_pk is not None:
q_object.add(Q(dbgroups__pk=group_pk), Q.AND)
if not all_users:
q_object.add(Q(user=get_automatic_user()), Q.AND)
if states is not None:
q_object.add(Q(dbattributes__key='state',
dbattributes__tval__in=states, ), Q.AND)
if past_days is not None:
now = timezone.now()
n_days_ago = now - datetime.timedelta(days=past_days)
q_object.add(Q(ctime__gte=n_days_ago), Q.AND)
calc_list_pk = list(
cls.query(q_object).distinct().values_list('pk', flat=True))
calc_list = cls.query(pk__in=calc_list_pk).order_by('ctime')
scheduler_states = dict(
DbAttribute.objects.filter(dbnode__pk__in=calc_list_pk,
key='scheduler_state').values_list(
'dbnode__pk', 'tval'))
# I do the query now, so that the list of pks gets cached
calc_list_data = list(
calc_list.filter(
# dbcomputer__dbauthinfo__aiidauser=F('user')
).distinct().order_by('ctime').values(
'pk', 'dbcomputer__name', 'ctime',
'type', 'dbcomputer__enabled',
'dbcomputer__pk',
'user__pk'))
list_comp_pk = [i['dbcomputer__pk'] for i in calc_list_data]
list_aiduser_pk = [i['user__pk']
for i in calc_list_data]
enabled_data = DbAuthInfo.objects.filter(
dbcomputer__pk__in=list_comp_pk, aiidauser__pk__in=list_aiduser_pk
).values_list('dbcomputer__pk', 'aiidauser__pk', 'enabled')
enabled_auth_dict = {(i[0], i[1]): i[2] for i in enabled_data}
states = {c.pk: c._get_state_string() for c in calc_list}
scheduler_lastcheck = dict(DbAttribute.objects.filter(
dbnode__in=calc_list,
key='scheduler_lastchecktime').values_list('dbnode__pk', 'dval'))
## Get the last daemon check
try:
last_daemon_check = get_last_daemon_timestamp('updater',
when='stop')
except ValueError:
last_check_string = ("# Last daemon state_updater check: "
"(Error while retrieving the information)")
else:
if last_daemon_check is None:
last_check_string = "# Last daemon state_updater check: (Never)"
else:
last_check_string = ("# Last daemon state_updater check: "
"{} ({})".format(
str_timedelta(now - last_daemon_check,
negative_to_zero=True),
timezone.localtime(last_daemon_check).strftime(
"at %H:%M:%S on %Y-%m-%d")))
disabled_ignorant_states = [
None, calc_states.FINISHED, calc_states.SUBMISSIONFAILED,
calc_states.RETRIEVALFAILED, calc_states.PARSINGFAILED,
calc_states.FAILED
]
if not calc_list:
return last_check_string
else:
# first save a matrix of results to be printed
res_str_list = [last_check_string]
str_matrix = []
title = ['# Pk', 'State', 'Creation',
'Sched. state', 'Computer', 'Type']
str_matrix.append(title)
len_title = [len(i) for i in title]
for calcdata in calc_list_data:
remote_state = "None"
calc_state = states[calcdata['pk']]
remote_computer = calcdata['dbcomputer__name']
try:
sched_state = scheduler_states.get(calcdata['pk'], None)
if sched_state is None:
remote_state = "(unknown)"
else:
remote_state = '{}'.format(sched_state)
if calc_state == calc_states.WITHSCHEDULER:
last_check = scheduler_lastcheck.get(calcdata['pk'],
None)
if last_check is not None:
when_string = " {}".format(
str_timedelta(now - last_check, short=True,
negative_to_zero=True))
verb_string = "was "
else:
when_string = ""
verb_string = ""
remote_state = "{}{}{}".format(verb_string,
sched_state,
when_string)
except ValueError:
raise
calc_module = \
from_type_to_pluginclassname(calcdata['type']).rsplit(".", 1)[0]
prefix = 'calculation.job.'
prefix_len = len(prefix)
if calc_module.startswith(prefix):
calc_module = calc_module[prefix_len:].strip()
if relative_ctime:
calc_ctime = str_timedelta(now - calcdata['ctime'],
negative_to_zero=True,
max_num_fields=1)
else:
calc_ctime = " ".join([timezone.localtime(
calcdata['ctime']).isoformat().split('T')[0],
timezone.localtime(calcdata[
'ctime']).isoformat().split(
'T')[1].split('.')[
0].rsplit(":", 1)[0]])
the_state = states[calcdata['pk']]
# decide if it is needed to print enabled/disabled information
# By default, if the computer is not configured for the
# given user, assume it is user_enabled
user_enabled = enabled_auth_dict.get(
(calcdata['dbcomputer__pk'],
calcdata['user__pk']), True)
global_enabled = calcdata["dbcomputer__enabled"]
enabled = "" if (user_enabled and global_enabled or
the_state in disabled_ignorant_states) else " [Disabled]"
str_matrix.append([calcdata['pk'],
the_state,
calc_ctime,
remote_state,
remote_computer + "{}".format(enabled),
calc_module
])
# prepare a formatted text of minimal row length (to fit in terminals!)
rows = []
for j in range(len(str_matrix[0])):
rows.append([len(str(i[j])) for i in str_matrix])
line_lengths = [str(max(max(rows[i]), len_title[i])) for i in
range(len(rows))]
fmt_string = "{:<" + "}|{:<".join(line_lengths) + "}"
for row in str_matrix:
res_str_list.append(fmt_string.format(*[str(i) for i in row]))
res_str_list += ["# {}".format(_) for _ in warnings_list]
return "\n".join(res_str_list)
[
alat,
0.,
0.,
],
[
0.,
alat,
0.,
],
[
0.,
0.,
alat,
],
]
# BaTiO3 cubic structure
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=['Ba'])
s.append_atom(position=(alat / 2., alat / 2., alat / 2.), symbols=['Ti'])
s.append_atom(position=(alat / 2., alat / 2., 0.), symbols=['O'])
s.append_atom(position=(alat / 2., 0., alat / 2.), symbols=['O'])
s.append_atom(position=(0., alat / 2., alat / 2.), symbols=['O'])
g = Group.create(name="input_group")
g.add_nodes(s.store())
w = TestWorkChain
run(w, structure=s.store(), code=code)
def test_query(self):
"""
Test if queries are working
"""
from aiida.orm.group import Group
from aiida.common.exceptions import NotExistent, MultipleObjectsError
from aiida.backends.djsite.db.models import DbUser
from aiida.backends.djsite.utils import get_automatic_user
g1 = Group(name='testquery1').store()
g2 = Group(name='testquery2').store()
n1 = Node().store()
n2 = Node().store()
n3 = Node().store()
n4 = Node().store()
g1.add_nodes([n1, n2])
g2.add_nodes([n1, n3])
newuser = DbUser.objects.create_user(email='*****@*****.**', password='')
g3 = Group(name='testquery3', user=newuser).store()
# I should find it
g1copy = Group.get(uuid=g1.uuid)
self.assertEquals(g1.pk, g1copy.pk)
# Try queries
res = Group.query(nodes=n4)
self.assertEquals([_.pk for _ in res], [])
res = Group.query(nodes=n1)
self.assertEquals([_.pk for _ in res], [_.pk for _ in [g1, g2]])
res = Group.query(nodes=n2)
self.assertEquals([_.pk for _ in res], [_.pk for _ in [g1]])
# I try to use 'get' with zero or multiple results
with self.assertRaises(NotExistent):
Group.get(nodes=n4)
with self.assertRaises(MultipleObjectsError):
Group.get(nodes=n1)
self.assertEquals(Group.get(nodes=n2).pk, g1.pk)
# Query by user
res = Group.query(user=newuser)
self.assertEquals(set(_.pk for _ in res), set(_.pk for _ in [g3]))
# Same query, but using a string (the username=email) instead of
# a DbUser object
res = Group.query(user=newuser.email)
self.assertEquals(set(_.pk for _ in res), set(_.pk for _ in [g3]))
res = Group.query(user=get_automatic_user())
self.assertEquals(set(_.pk for _ in res), set(_.pk for _ in [g1, g2]))
# Final cleanup
g1.delete()
g2.delete()
newuser.delete()
def test_delete(self):
from aiida.orm.group import Group
from aiida.common.exceptions import NotExistent
n = Node().store()
g = Group(name='testgroup3', description='some other desc')
g.store()
gcopy = Group.get(name='testgroup3')
self.assertEquals(g.uuid, gcopy.uuid)
g.add_nodes(n)
self.assertEquals(len(g.nodes), 1)
g.delete()
with self.assertRaises(NotExistent):
# The group does not exist anymore
Group.get(name='testgroup3')
# I should be able to restore it
g.store()
# Now, however, by deleting and recreating it, I lost the elements
self.assertEquals(len(g.nodes), 0)
self.assertEquals(g.name, 'testgroup3')
self.assertEquals(g.description, 'some other desc')
self.assertTrue(g.is_user_defined)
# To avoid to find it in further tests
g.delete()
def test_remove_nodes(self):
"""
Test node removal
"""
from aiida.orm.group import Group
n1 = Node().store()
n2 = Node().store()
n3 = Node().store()
n4 = Node().store()
n5 = Node().store()
n6 = Node().store()
n7 = Node().store()
n8 = Node().store()
n_out = Node().store()
g = Group(name='test_remove_nodes').store()
# Add initial nodes
g.add_nodes([n1, n2, n3, n4, n5, n6, n7, n8])
# Check
self.assertEquals(
set([_.pk for _ in [n1, n2, n3, n4, n5, n6, n7, n8]]),
set([_.pk for _ in g.nodes]))
# Remove a node that is not in the group: nothing should happen
# (same behavior of Django)
g.remove_nodes(n_out)
# Re-check
self.assertEquals(
set([_.pk for _ in [n1, n2, n3, n4, n5, n6, n7, n8]]),
set([_.pk for _ in g.nodes]))
# Remove one Node and check
g.remove_nodes(n4)
self.assertEquals(set([_.pk for _ in [n1, n2, n3, n5, n6, n7, n8]]),
set([_.pk for _ in g.nodes]))
# Remove one DbNode and check
g.remove_nodes(n7.dbnode)
self.assertEquals(set([_.pk for _ in [n1, n2, n3, n5, n6, n8]]),
set([_.pk for _ in g.nodes]))
# Remove a list of Nodes and check
g.remove_nodes([n1, n8])
self.assertEquals(set([_.pk for _ in [n2, n3, n5, n6]]),
set([_.pk for _ in g.nodes]))
# Remove a list of Nodes and check
g.remove_nodes([n1, n8])
self.assertEquals(set([_.pk for _ in [n2, n3, n5, n6]]),
set([_.pk for _ in g.nodes]))
# Remove a list of DbNodes and check
g.remove_nodes([n2.dbnode, n5.dbnode])
self.assertEquals(set([_.pk for _ in [n3, n6]]),
set([_.pk for _ in g.nodes]))
# Remove a mixed list of Nodes and DbNodes and check
g.remove_nodes([n3, n6.dbnode])
self.assertEquals(set(), set([_.pk for _ in g.nodes]))
# Cleanup
g.delete()
def test_add_nodes(self):
"""
Test different ways of adding nodes
"""
from aiida.orm.group import Group
n1 = Node().store()
n2 = Node().store()
n3 = Node().store()
n4 = Node().store()
n5 = Node().store()
n6 = Node().store()
n7 = Node().store()
n8 = Node().store()
g = Group(name='test_adding_nodes')
g.store()
# Single node
g.add_nodes(n1)
# List of nodes
g.add_nodes([n2, n3])
# Single DbNode
g.add_nodes(n4.dbnode)
# List of DbNodes
g.add_nodes([n5.dbnode, n6.dbnode])
# List of Nodes and DbNodes
g.add_nodes([n7, n8.dbnode])
# Check
self.assertEquals(
set([_.pk for _ in [n1, n2, n3, n4, n5, n6, n7, n8]]),
set([_.pk for _ in g.nodes]))
# Try to add a node that is already present: there should be no problem
g.add_nodes(n1)
self.assertEquals(
set([_.pk for _ in [n1, n2, n3, n4, n5, n6, n7, n8]]),
set([_.pk for _ in g.nodes]))
# Cleanup
g.delete()
def test_description(self):
"""
Test the update of the description both for stored and unstored
groups.
"""
from aiida.orm.group import Group
n = Node().store()
g1 = Group(name='testgroupdescription1', description="g1").store()
g1.add_nodes(n)
g2 = Group(name='testgroupdescription2', description="g2")
# Preliminary checks
self.assertTrue(g1.is_stored)
self.assertFalse(g2.is_stored)
self.assertEquals(g1.description, "g1")
self.assertEquals(g2.description, "g2")
# Change
g1.description = "new1"
g2.description = "new2"
# Test that the groups remained in their proper stored state and that
# the description was updated
self.assertTrue(g1.is_stored)
self.assertFalse(g2.is_stored)
self.assertEquals(g1.description, "new1")
self.assertEquals(g2.description, "new2")
# Store g2 and check that the description is OK
g2.store()
self.assertTrue(g2.is_stored)
self.assertEquals(g2.description, "new2")
# clean-up
g1.delete()
g2.delete()
def test_creation(self):
from aiida.orm.group import Group
n = Node()
stored_n = Node().store()
with self.assertRaises(ValueError):
# No name specified
g = Group()
g = Group(name='testgroup')
with self.assertRaises(ValueError):
# Too many parameters
g = Group(name='testgroup', not_existing_kwarg=True)
with self.assertRaises(ModificationNotAllowed):
# g unstored
g.add_nodes(n)
with self.assertRaises(ModificationNotAllowed):
# g unstored
g.add_nodes(stored_n)
g.store()
with self.assertRaises(ValueError):
# n unstored
g.add_nodes(n)
g.add_nodes(stored_n)
nodes = list(g.nodes)
self.assertEquals(len(nodes), 1)
self.assertEquals(nodes[0].pk, stored_n.pk)
# To avoid to find it in further tests
g.delete()
def create_structure_bands():
alat = 4. # angstrom
cell = [
[
alat,
0.,
0.,
],
[
0.,
alat,
0.,
],
[
0.,
0.,
alat,
],
]
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols='Fe')
s.append_atom(position=(alat / 2., alat / 2., alat / 2.), symbols='O')
s.store()
@wf
def connect_structure_bands(structure):
alat = 4.
cell = np.array([
[alat, 0., 0.],
[0., alat, 0.],
[0., 0., alat],
])
k = KpointsData()
k.set_cell(cell)
k.set_kpoints_path([('G', 'M', 2)])
b = BandsData()
b.set_kpointsdata(k)
b.set_bands([[1.0, 2.0], [3.0, 4.0]])
k.store()
b.store()
return b
b = connect_structure_bands(s)
# Create 2 groups and add the data to one of them
g_ne = Group(name='non_empty_group')
g_ne.store()
g_ne.add_nodes(b)
g_e = Group(name='empty_group')
g_e.store()
return {
TestVerdiDataListable.NODE_ID_STR: b.id,
TestVerdiDataListable.NON_EMPTY_GROUP_ID_STR: g_ne.id,
TestVerdiDataListable.EMPTY_GROUP_ID_STR: g_e.id
}
def test_rename_existing(self):
"""
Test that renaming to an already existing name is not permitted
"""
from aiida.orm.group import Group
name_group_a = 'group_a'
name_group_b = 'group_b'
name_group_c = 'group_c'
group_a = Group(name=name_group_a, description='I am the Original G')
group_a.store()
# Before storing everything should be fine
group_b = Group(name=name_group_a,
description='They will try to rename me')
group_c = Group(name=name_group_c,
description='They will try to rename me')
# Storing for duplicate group name should trigger UniquenessError
with self.assertRaises(exceptions.IntegrityError):
group_b.store()
# Before storing everything should be fine
group_c.name = name_group_a
# Reverting to unique name before storing
group_c.name = name_group_c
group_c.store()
# After storing name change to existing should raise
with self.assertRaises(exceptions.IntegrityError):
group_c.name = name_group_a
def test_rename_existing(self):
"""
Test that renaming to an already existing name is not permitted
"""
from aiida.backends.sqlalchemy import get_scoped_session
from aiida.orm.group import Group
name_group_a = 'group_a'
name_group_b = 'group_b'
name_group_c = 'group_c'
group_a = Group(name=name_group_a, description='I am the Original G')
group_a.store()
# Before storing everything should be fine
group_b = Group(name=name_group_a, description='They will try to rename me')
group_c = Group(name=name_group_c, description='They will try to rename me')
session = get_scoped_session()
# Storing for duplicate group name should trigger Integrity
try:
session.begin_nested()
with self.assertRaises(exceptions.IntegrityError):
group_b.store()
finally:
session.rollback()
# Before storing everything should be fine
group_c.name = name_group_a
# Reverting to unique name before storing
group_c.name = name_group_c
group_c.store()
# After storing name change to existing should raise
try:
session.begin_nested()
with self.assertRaises(exceptions.IntegrityError):
group_c.name = name_group_a
finally:
session.rollback()
def import_data(in_path, ignore_unknown_nodes=False, silent=False):
"""
Import exported AiiDA environment to the AiiDA database.
If the 'in_path' is a folder, calls export_tree; otherwise, tries to
detect the compression format (zip, tar.gz, tar.bz2, ...) and calls the
correct function.
:param in_path: the path to a file or folder that can be imported in AiiDA
"""
import json
import os
import tarfile
import zipfile
from itertools import chain
from django.db import transaction
from aiida.utils import timezone
from aiida.orm.node import Node
from aiida.orm.group import Group
from aiida.common.exceptions import UniquenessError
from aiida.common.folders import SandboxFolder, RepositoryFolder
from aiida.backends.djsite.db import models
from aiida.common.utils import get_class_string, get_object_from_string
from aiida.common.datastructures import calc_states
# This is the export version expected by this function
expected_export_version = '0.1'
# The name of the subfolder in which the node files are stored
nodes_export_subfolder = 'nodes'
# The returned dictionary with new and existing nodes and links
ret_dict = {}
################
# EXTRACT DATA #
################
# The sandbox has to remain open until the end
with SandboxFolder() as folder:
if os.path.isdir(in_path):
extract_tree(in_path, folder, silent=silent)
else:
if tarfile.is_tarfile(in_path):
extract_tar(in_path,
folder,
silent=silent,
nodes_export_subfolder=nodes_export_subfolder)
elif zipfile.is_zipfile(in_path):
extract_zip(in_path,
folder,
silent=silent,
nodes_export_subfolder=nodes_export_subfolder)
else:
raise ValueError(
"Unable to detect the input file format, it "
"is neither a (possibly compressed) tar file, "
"nor a zip file.")
try:
with open(folder.get_abs_path('metadata.json')) as f:
metadata = json.load(f)
with open(folder.get_abs_path('data.json')) as f:
data = json.load(f)
except IOError as e:
raise ValueError("Unable to find the file {} in the import "
"file or folder".format(e.filename))
######################
# PRELIMINARY CHECKS #
######################
if metadata['export_version'] != expected_export_version:
raise ValueError(
"File export version is {}, but I can import only "
"version {}".format(metadata['export_version'],
expected_export_version))
##########################################################################
# CREATE UUID REVERSE TABLES AND CHECK IF I HAVE ALL NODES FOR THE LINKS #
##########################################################################
linked_nodes = set(
chain.from_iterable(
(l['input'], l['output']) for l in data['links_uuid']))
group_nodes = set(chain.from_iterable(
data['groups_uuid'].itervalues()))
# I preload the nodes, I need to check each of them later, and I also
# store them in a reverse table
# I break up the query due to SQLite limitations..
relevant_db_nodes = {}
for group in grouper(999, linked_nodes):
relevant_db_nodes.update({
n.uuid: n
for n in models.DbNode.objects.filter(uuid__in=group)
})
db_nodes_uuid = set(relevant_db_nodes.keys())
dbnode_model = get_class_string(models.DbNode)
import_nodes_uuid = set(
v['uuid'] for v in data['export_data'][dbnode_model].values())
unknown_nodes = linked_nodes.union(group_nodes) - db_nodes_uuid.union(
import_nodes_uuid)
if unknown_nodes and not ignore_unknown_nodes:
raise ValueError(
"The import file refers to {} nodes with unknown UUID, therefore "
"it cannot be imported. Either first import the unknown nodes, "
"or export also the parents when exporting. The unknown UUIDs "
"are:\n".format(len(unknown_nodes)) +
"\n".join('* {}'.format(uuid) for uuid in unknown_nodes))
###################################
# DOUBLE-CHECK MODEL DEPENDENCIES #
###################################
# I hardcode here the model order, for simplicity; in any case, this is
# fixed by the export version
model_order = [
get_class_string(m) for m in (
models.DbUser,
models.DbComputer,
models.DbNode,
models.DbGroup,
)
]
# Models that do appear in the import file, but whose import is
# managed manually
model_manual = [
get_class_string(m) for m in (
models.DbLink,
models.DbAttribute,
)
]
all_known_models = model_order + model_manual
for import_field_name in metadata['all_fields_info']:
if import_field_name not in all_known_models:
raise NotImplementedError(
"Apparently, you are importing a "
"file with a model '{}', but this does not appear in "
"all_known_models!".format(import_field_name))
for idx, model_name in enumerate(model_order):
dependencies = []
for field in metadata['all_fields_info'][model_name].values():
try:
dependencies.append(field['requires'])
except KeyError:
# (No ForeignKey)
pass
for dependency in dependencies:
if dependency not in model_order[:idx]:
raise ValueError(
"Model {} requires {} but would be loaded "
"first; stopping...".format(model_name, dependency))
###################################################
# CREATE IMPORT DATA DIRECT UNIQUE_FIELD MAPPINGS #
###################################################
import_unique_ids_mappings = {}
for model_name, import_data in data['export_data'].iteritems():
if model_name in metadata['unique_identifiers']:
# I have to reconvert the pk to integer
import_unique_ids_mappings[model_name] = {
int(k): v[metadata['unique_identifiers'][model_name]]
for k, v in import_data.iteritems()
}
###############
# IMPORT DATA #
###############
# DO ALL WITH A TRANSACTION
with transaction.commit_on_success():
foreign_ids_reverse_mappings = {}
new_entries = {}
existing_entries = {}
# I first generate the list of data
for model_name in model_order:
Model = get_object_from_string(model_name)
fields_info = metadata['all_fields_info'].get(model_name, {})
unique_identifier = metadata['unique_identifiers'].get(
model_name, None)
new_entries[model_name] = {}
existing_entries[model_name] = {}
foreign_ids_reverse_mappings[model_name] = {}
# Not necessarily all models are exported
if model_name in data['export_data']:
if unique_identifier is not None:
import_unique_ids = set(
v[unique_identifier]
for v in data['export_data'][model_name].values())
relevant_db_entries = {
getattr(n, unique_identifier): n
for n in Model.objects.filter(
**{
'{}__in'.format(unique_identifier):
import_unique_ids
})
}
foreign_ids_reverse_mappings[model_name] = {
k: v.pk
for k, v in relevant_db_entries.iteritems()
}
for k, v in data['export_data'][model_name].iteritems(
):
if v[unique_identifier] in relevant_db_entries.keys(
):
# Already in DB
existing_entries[model_name][k] = v
else:
# To be added
new_entries[model_name][k] = v
else:
new_entries[model_name] = data['export_data'][
model_name].copy()
# I import data from the given model
for model_name in model_order:
Model = get_object_from_string(model_name)
fields_info = metadata['all_fields_info'].get(model_name, {})
unique_identifier = metadata['unique_identifiers'].get(
model_name, None)
for import_entry_id, entry_data in existing_entries[
model_name].iteritems():
unique_id = entry_data[unique_identifier]
existing_entry_id = foreign_ids_reverse_mappings[
model_name][unique_id]
# TODO COMPARE, AND COMPARE ATTRIBUTES
if model_name not in ret_dict:
ret_dict[model_name] = {'new': [], 'existing': []}
ret_dict[model_name]['existing'].append(
(import_entry_id, existing_entry_id))
if not silent:
print "existing %s: %s (%s->%s)" % (
model_name, unique_id, import_entry_id,
existing_entry_id)
# print " `-> WARNING: NO DUPLICITY CHECK DONE!"
# CHECK ALSO FILES!
# Store all objects for this model in a list, and store them
# all in once at the end.
objects_to_create = []
# This is needed later to associate the import entry with the new pk
import_entry_ids = {}
for import_entry_id, entry_data in new_entries[
model_name].iteritems():
unique_id = entry_data[unique_identifier]
import_data = dict(
deserialize_field(k,
v,
fields_info=fields_info,
import_unique_ids_mappings=
import_unique_ids_mappings,
foreign_ids_reverse_mappings=
foreign_ids_reverse_mappings)
for k, v in entry_data.iteritems())
objects_to_create.append(Model(**import_data))
import_entry_ids[unique_id] = import_entry_id
# Before storing entries in the DB, I store the files (if these
# are nodes). Note: only for new entries!
if model_name == get_class_string(models.DbNode):
if not silent:
print "STORING NEW NODE FILES..."
for o in objects_to_create:
subfolder = folder.get_subfolder(
os.path.join(nodes_export_subfolder,
export_shard_uuid(o.uuid)))
if not subfolder.exists():
raise ValueError(
"Unable to find the repository "
"folder for node with UUID={} in the exported "
"file".format(o.uuid))
destdir = RepositoryFolder(section=Node._section_name,
uuid=o.uuid)
# Replace the folder, possibly destroying existing
# previous folders, and move the files (faster if we
# are on the same filesystem, and
# in any case the source is a SandboxFolder)
destdir.replace_with_folder(subfolder.abspath,
move=True,
overwrite=True)
# Store them all in once; however, the PK are not set in this way...
Model.objects.bulk_create(objects_to_create)
# Get back the just-saved entries
just_saved = dict(
Model.objects.filter(
**{
"{}__in".format(unique_identifier):
import_entry_ids.keys()
}).values_list(unique_identifier, 'pk'))
imported_states = []
if model_name == get_class_string(models.DbNode):
if not silent:
print "SETTING THE IMPORTED STATES FOR NEW NODES..."
# I set for all nodes, even if I should set it only
# for calculations
for unique_id, new_pk in just_saved.iteritems():
imported_states.append(
models.DbCalcState(dbnode_id=new_pk,
state=calc_states.IMPORTED))
models.DbCalcState.objects.bulk_create(imported_states)
# Now I have the PKs, print the info
# Moreover, set the foreing_ids_reverse_mappings
for unique_id, new_pk in just_saved.iteritems():
import_entry_id = import_entry_ids[unique_id]
foreign_ids_reverse_mappings[model_name][
unique_id] = new_pk
if model_name not in ret_dict:
ret_dict[model_name] = {'new': [], 'existing': []}
ret_dict[model_name]['new'].append(
(import_entry_id, new_pk))
if not silent:
print "NEW %s: %s (%s->%s)" % (model_name, unique_id,
import_entry_id, new_pk)
# For DbNodes, we also have to store Attributes!
if model_name == get_class_string(models.DbNode):
if not silent:
print "STORING NEW NODE ATTRIBUTES..."
for unique_id, new_pk in just_saved.iteritems():
import_entry_id = import_entry_ids[unique_id]
# Get attributes from import file
try:
attributes = data['node_attributes'][str(
import_entry_id)]
attributes_conversion = data[
'node_attributes_conversion'][str(
import_entry_id)]
except KeyError:
raise ValueError(
"Unable to find attribute info "
"for DbNode with UUID = {}".format(unique_id))
# Here I have to deserialize the attributes
deserialized_attributes = deserialize_attributes(
attributes, attributes_conversion)
models.DbAttribute.reset_values_for_node(
dbnode=new_pk,
attributes=deserialized_attributes,
with_transaction=False)
if not silent:
print "STORING NODE LINKS..."
## TODO: check that we are not creating input links of an already
## existing node...
import_links = data['links_uuid']
links_to_store = []
# Needed for fast checks of existing links
existing_links_raw = models.DbLink.objects.all().values_list(
'input', 'output', 'label')
existing_links_labels = {(l[0], l[1]): l[2]
for l in existing_links_raw}
existing_input_links = {(l[1], l[2]): l[0]
for l in existing_links_raw}
dbnode_reverse_mappings = foreign_ids_reverse_mappings[
get_class_string(models.DbNode)]
for link in import_links:
try:
in_id = dbnode_reverse_mappings[link['input']]
out_id = dbnode_reverse_mappings[link['output']]
except KeyError:
if ignore_unknown_nodes:
continue
else:
raise ValueError("Trying to create a link with one "
"or both unknown nodes, stopping "
"(in_uuid={}, out_uuid={}, "
"label={})".format(
link['input'], link['output'],
link['label']))
try:
existing_label = existing_links_labels[in_id, out_id]
if existing_label != link['label']:
raise ValueError(
"Trying to rename an existing link name, "
"stopping (in={}, out={}, old_label={}, "
"new_label={})".format(in_id, out_id,
existing_label,
link['label']))
# Do nothing, the link is already in place and has the correct
# name
except KeyError:
try:
existing_input = existing_input_links[out_id,
link['label']]
# If existing_input were the correct one, I would have found
# it already in the previous step!
raise ValueError(
"There exists already an input link to "
"node {} with label {} but it does not "
"come the expected input {}".format(
out_id, link['label'], in_id))
except KeyError:
# New link
links_to_store.append(
models.DbLink(input_id=in_id,
output_id=out_id,
label=link['label']))
if 'aiida.backends.djsite.db.models.DbLink' not in ret_dict:
ret_dict[
'aiida.backends.djsite.db.models.DbLink'] = {
'new': []
}
ret_dict['aiida.backends.djsite.db.models.DbLink'][
'new'].append((in_id, out_id))
# Store new links
if links_to_store:
if not silent:
print " ({} new links...)".format(len(links_to_store))
models.DbLink.objects.bulk_create(links_to_store)
else:
if not silent:
print " (0 new links...)"
if not silent:
print "STORING GROUP ELEMENTS..."
import_groups = data['groups_uuid']
for groupuuid, groupnodes in import_groups.iteritems():
# TODO: cache these to avoid too many queries
group = models.DbGroup.objects.get(uuid=groupuuid)
nodes_to_store = [
dbnode_reverse_mappings[node_uuid]
for node_uuid in groupnodes
]
if nodes_to_store:
group.dbnodes.add(*nodes_to_store)
######################################################
# Put everything in a specific group
dbnode_model_name = get_class_string(models.DbNode)
existing = existing_entries.get(dbnode_model_name, {})
existing_pk = [
foreign_ids_reverse_mappings[dbnode_model_name][v['uuid']]
for v in existing.itervalues()
]
new = new_entries.get(dbnode_model_name, {})
new_pk = [
foreign_ids_reverse_mappings[dbnode_model_name][v['uuid']]
for v in new.itervalues()
]
pks_for_group = existing_pk + new_pk
# So that we do not create empty groups
if pks_for_group:
# Get an unique name for the import group, based on the
# current (local) time
basename = timezone.localtime(
timezone.now()).strftime("%Y%m%d-%H%M%S")
counter = 0
created = False
while not created:
if counter == 0:
group_name = basename
else:
group_name = "{}_{}".format(basename, counter)
try:
group = Group(name=group_name,
type_string=IMPORTGROUP_TYPE).store()
created = True
except UniquenessError:
counter += 1
# Add all the nodes to the new group
# TODO: decide if we want to return the group name
group.add_nodes(
models.DbNode.objects.filter(pk__in=pks_for_group))
if not silent:
print "IMPORTED NODES GROUPED IN IMPORT GROUP NAMED '{}'".format(
group.name)
else:
if not silent:
print "NO DBNODES TO IMPORT, SO NO GROUP CREATED"
if not silent:
print "*** WARNING: MISSING EXISTING UUID CHECKS!!"
print "*** WARNING: TODO: UPDATE IMPORT_DATA WITH DEFAULT VALUES! (e.g. calc status, user pwd, ...)"
print "DONE."
return ret_dict
def create_trajectory_data():
from aiida.orm.data.array.trajectory import TrajectoryData
from aiida.orm.group import Group
import numpy
# Create a node with two arrays
n = TrajectoryData()
# I create sample data
stepids = numpy.array([60, 70])
times = stepids * 0.01
cells = numpy.array([[[
2.,
0.,
0.,
], [
0.,
2.,
0.,
], [
0.,
0.,
2.,
]], [[
3.,
0.,
0.,
], [
0.,
3.,
0.,
], [
0.,
0.,
3.,
]]])
symbols = numpy.array(['H', 'O', 'C'])
positions = numpy.array([[[0., 0., 0.], [0.5, 0.5, 0.5],
[1.5, 1.5, 1.5]],
[[0., 0., 0.], [0.5, 0.5, 0.5],
[1.5, 1.5, 1.5]]])
velocities = numpy.array([[[0., 0., 0.], [0., 0., 0.], [0., 0., 0.]],
[[0.5, 0.5, 0.5], [0.5, 0.5, 0.5],
[-0.5, -0.5, -0.5]]])
# I set the node
n.set_trajectory(stepids=stepids,
cells=cells,
symbols=symbols,
positions=positions,
times=times,
velocities=velocities)
n.store()
# Create 2 groups and add the data to one of them
g_ne = Group(name='non_empty_group')
g_ne.store()
g_ne.add_nodes(n)
g_e = Group(name='empty_group')
g_e.store()
return {
TestVerdiDataListable.NODE_ID_STR: n.id,
TestVerdiDataListable.NON_EMPTY_GROUP_ID_STR: g_ne.id,
TestVerdiDataListable.EMPTY_GROUP_ID_STR: g_e.id
}
def test_group_general(self):
"""
General tests to verify that the group addition with the skip_orm=True flag
work properly
"""
from aiida.orm.group import Group
from aiida.orm.data import Data
node_01 = Data().store()
node_02 = Data().store()
node_03 = Data().store()
node_04 = Data().store()
node_05 = Data().store()
node_06 = Data().store()
node_07 = Data().store()
node_08 = Data().store()
nodes = [
node_01, node_02, node_03, node_04, node_05, node_06, node_07,
node_08
]
group = Group(name='test_adding_nodes').store()
# Single node
group.add_nodes(node_01, skip_orm=True)
# List of nodes
group.add_nodes([node_02, node_03], skip_orm=True)
# Single DbNode
group.add_nodes(node_04.dbnode, skip_orm=True)
# List of DbNodes
group.add_nodes([node_05.dbnode, node_06.dbnode], skip_orm=True)
# List of orm.Nodes and DbNodes
group.add_nodes([node_07, node_08.dbnode], skip_orm=True)
# Check
self.assertEqual(set(_.pk for _ in nodes),
set(_.pk for _ in group.nodes))
# Try to add a node that is already present: there should be no problem
group.add_nodes(node_01, skip_orm=True)
self.assertEqual(set(_.pk for _ in nodes),
set(_.pk for _ in group.nodes))