def ensure_otfg_family(family_name):
"""Add common OTFG families if they do not exist"""
from aiida.common import NotExistent
from aiida_castep.data.otfg import upload_otfg_family
# Ensure family name is a str
if isinstance(family_name, orm.Str):
family_name = family_name.value
try:
OTFGGroup.objects.get(label=family_name)
except NotExistent:
description = f"CASTEP built-in on-the-fly generated pseudos libraray '{family_name}'"
upload_otfg_family([family_name], family_name, description, stop_if_existing=True)
def test_set_up_family_from_nodes(clear_database_before_test, otfg, otfg_nodes,
otfgdata):
entry, uploaded = otfg.upload_otfg_family(otfg_nodes[:1],
"Test",
"Test",
stop_if_existing=True)
groups = otfgdata.get_otfg_groups()
assert len(groups) == 1
assert len(groups[0].nodes) == 1
with pytest.raises(ValidationError):
entry, uploaded = otfg.upload_otfg_family(otfg_nodes,
"Test",
"Test",
stop_if_existing=True)
entry, uploaded = otfg.upload_otfg_family(otfg_nodes,
"Test",
"Test",
stop_if_existing=False)
groups = otfgdata.get_otfg_groups()
assert len(groups) == 1
assert len(groups[0].nodes) == 3
Ce = otfgdata()
Ce.set_string("Ce BLA")
entry, uploaded = otfg.upload_otfg_family(otfg_nodes + [Ce],
"Test",
"Test",
stop_if_existing=False)
group = otfgdata.get_otfg_group("Test")
uuid_in_the_group = [node.uuid for node in group.nodes]
for o in otfg_nodes + [Ce]:
assert o.uuid in uuid_in_the_group
def test_usp_upload_family(clear_database_before_test, usp_folder):
"""
Test uploading the usp family
"""
from aiida_castep.data.usp import upload_usp_family
from aiida_castep.data.otfg import upload_otfg_family, OTFGGroup
upload_usp_family(str(usp_folder), "Test", "Test")
new = usp_folder / "O_00.usp"
new.write_text("asdfgghhd")
# This will raise an exception as the same file is being uploaded
with pytest.raises(ValueError):
upload_usp_family(str(usp_folder),
"Test",
"Test",
stop_if_existing=True)
# This should be OK
upload_usp_family(str(usp_folder), "Test", "Test", stop_if_existing=False)
# Should be able to mix-in Usp and OTFG entries
upload_otfg_family(['C18'], "Test", "Test")
nodes = list(OTFGGroup.get(label='Test').nodes)
upload_otfg_family(nodes, "Test2", "Test", stop_if_existing=False)
def test_set_up_family_from_string(clear_database_before_test, otfg_nodes,
otfgdata):
text_entries = [n.entry for n in otfg_nodes]
entry, uploaded = upload_otfg_family(text_entries[:1], "Test", "Test")
assert (entry, uploaded) == (1, 1)
# Creating duplicated family - should fail
with pytest.raises(ValidationError):
entry, uploaded = upload_otfg_family(text_entries, "Test", "Test")
entry, uploaded = upload_otfg_family(text_entries,
"Test",
"Test",
stop_if_existing=False)
assert (entry, uploaded) == (3, 2)
# Check if they are indeed stored
groups = otfgdata.get_otfg_groups()
retrieved_entries = [node.entry for node in groups[0].nodes]
for txt in text_entries:
assert txt in retrieved_entries
def _create(otfgs, group_name):
from aiida_castep.data.otfg import upload_otfg_family
upload_otfg_family(otfgs, group_name, 'TEST', stop_if_existing=False)
def upload_otfg_family(self, entries, name, desc='test', **kwargs):
"""Return a factory for upload OTFGS"""
from aiida_castep.data.otfg import upload_otfg_family
upload_otfg_family(entries, name, desc, **kwargs)