def test_calcjob_submission(db_test_app, data_regression):
# type: (AiidaTestApp) -> None
"""Test submitting a calculation."""
from aiida.orm import SinglefileData
# Prepare input parameters
code = db_test_app.get_or_create_code("crystal17.basic")
with open_resource_binary("crystal", "mgo_sto3g_scf", "INPUT") as handle:
infile = SinglefileData(file=handle)
infile.store()
# set up calculation
builder = code.get_builder()
builder.metadata.options.withmpi = False
builder.metadata.options.resources = {
"num_machines": 1,
"num_mpiprocs_per_machine": 1,
}
builder.input_file = infile
with db_test_app.sandbox_folder() as folder:
calc_info = db_test_app.generate_calcinfo("crystal17.basic", folder,
builder)
data_regression.check(sanitize_calc_info(calc_info))
def test_binary_file(self):
"""Test that the constructor accepts binary files."""
byte_array = [120, 3, 255, 0, 100]
content_binary = bytearray(byte_array)
with tempfile.NamedTemporaryFile(mode='wb+') as handle:
basename = os.path.basename(handle.name)
handle.write(bytearray(content_binary))
handle.flush()
handle.seek(0)
node = SinglefileData(handle.name)
with node.open(mode='rb') as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_binary)
self.assertEqual(node.list_object_names(), [basename])
node.store()
with node.open(mode='rb') as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_binary)
self.assertEqual(node.list_object_names(), [basename])
def get_singlefile_instance(description, path):
"""
Retrieve an instance of SinglefileData with the given description, loading it from ``path`` if it does not exist.
"""
query_builder = QueryBuilder()
query_builder.append(SinglefileData,
filters={'description': {
'==': description
}})
res = query_builder.all()
if len(res) == 0:
# create archive
res = SinglefileData(file=os.path.abspath(path))
res.description = description
res.store()
elif len(res) > 1:
raise ValueError(
'Query returned more than one matching SinglefileData instance.')
else:
res = res[0][0]
return res
def test_construct_from_string(self):
"""Test constructing an instance from a string."""
content_original = 'some testing text\nwith a newline'
with io.BytesIO(content_original.encode('utf-8')) as handle:
node = SinglefileData(file=handle)
with node.open() as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_original)
self.assertEqual(node.list_object_names(),
[SinglefileData.DEFAULT_FILENAME])
node.store()
with node.open() as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_original)
self.assertEqual(node.list_object_names(),
[SinglefileData.DEFAULT_FILENAME])
def test_reload_singlefile_data(self):
"""Test writing and reloading a `SinglefileData` instance."""
content_original = 'some text ABCDE'
with tempfile.NamedTemporaryFile(mode='w+') as handle:
filepath = handle.name
basename = os.path.basename(filepath)
handle.write(content_original)
handle.flush()
node = SinglefileData(file=filepath)
uuid = node.uuid
with node.open() as handle:
content_written = handle.read()
self.assertEqual(node.list_object_names(), [basename])
self.assertEqual(content_written, content_original)
node.store()
with node.open() as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_original)
self.assertEqual(node.list_object_names(), [basename])
node_loaded = load_node(uuid)
self.assertTrue(isinstance(node_loaded, SinglefileData))
with node.open() as handle:
content_loaded = handle.read()
self.assertEqual(content_loaded, content_original)
self.assertEqual(node_loaded.list_object_names(), [basename])
with node_loaded.open() as handle:
self.assertEqual(handle.read(), content_original)
def test_construct_from_filelike(self):
"""Test constructing an instance from filelike instead of filepath."""
content_original = 'some testing text\nwith a newline'
with tempfile.NamedTemporaryFile(mode='wb+') as handle:
basename = os.path.basename(handle.name)
handle.write(content_original.encode('utf-8'))
handle.flush()
handle.seek(0)
node = SinglefileData(file=handle)
with node.open() as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_original)
self.assertEqual(node.list_object_names(), [basename])
node.store()
with node.open() as handle:
content_stored = handle.read()
self.assertEqual(content_stored, content_original)
self.assertEqual(node.list_object_names(), [basename])
