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 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
