def test_get_set_state(self):
"""Test the `get_state` and `set_state` method."""
node = CalcJobNode(computer=self.computer, )
self.assertEqual(node.get_state(), None)
with self.assertRaises(ValueError):
node.set_state('INVALID')
node.set_state(CalcJobState.UPLOADING)
self.assertEqual(node.get_state(), CalcJobState.UPLOADING)
# Setting an illegal calculation job state, the `get_state` should not fail but return `None`
node.set_attribute(node.CALC_JOB_STATE_KEY, 'INVALID')
self.assertEqual(node.get_state(), None)
def test_process_show(self):
"""Test verdi process show"""
workchain_one = WorkChainNode()
workchain_two = WorkChainNode()
workchains = [workchain_one, workchain_two]
workchain_two.set_attribute('process_label', 'workchain_one_caller')
workchain_two.store()
workchain_one.add_incoming(workchain_two, link_type=LinkType.CALL_WORK, link_label='called')
workchain_one.store()
calcjob_one = CalcJobNode()
calcjob_two = CalcJobNode()
calcjob_one.set_attribute('process_label', 'process_label_one')
calcjob_two.set_attribute('process_label', 'process_label_two')
calcjob_one.add_incoming(workchain_one, link_type=LinkType.CALL_CALC, link_label='one')
calcjob_two.add_incoming(workchain_one, link_type=LinkType.CALL_CALC, link_label='two')
calcjob_one.store()
calcjob_two.store()
# Running without identifiers should not except and not print anything
options = []
result = self.cli_runner.invoke(cmd_process.process_show, options)
self.assertIsNone(result.exception, result.output)
self.assertEqual(len(get_result_lines(result)), 0)
# Giving a single identifier should print a non empty string message
options = [str(workchain_one.pk)]
result = self.cli_runner.invoke(cmd_process.process_show, options)
lines = get_result_lines(result)
self.assertClickResultNoException(result)
self.assertTrue(len(lines) > 0)
self.assertIn('workchain_one_caller', result.output)
self.assertIn('process_label_one', lines[-2])
self.assertIn('process_label_two', lines[-1])
# Giving multiple identifiers should print a non empty string message
options = [str(node.pk) for node in workchains]
result = self.cli_runner.invoke(cmd_process.process_show, options)
self.assertIsNone(result.exception, result.output)
self.assertTrue(len(get_result_lines(result)) > 0)
def _inner(file_path, input_settings=None):
# Create a test computer
computer = localhost
process_type = 'aiida.calculations:{}'.format('vasp.vasp')
node = CalcJobNode(computer=computer, process_type=process_type)
node.set_attribute('input_filename', 'INCAR')
node.set_attribute('output_filename', 'OUTCAR')
#node.set_attribute('error_filename', 'aiida.err')
node.set_attribute('scheduler_stderr', '_scheduler-stderr.txt')
node.set_attribute('scheduler_stdout', '_scheduler-stdout.txt')
node.set_option('resources', {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
})
node.set_option('max_wallclock_seconds', 1800)
if input_settings is None:
input_settings = {}
settings = Dict(dict=input_settings)
node.add_incoming(settings,
link_type=LinkType.INPUT_CALC,
link_label='settings')
settings.store()
node.store()
# Create a `FolderData` that will represent the `retrieved` folder. Store the test
# output fixture in there and link it.
retrieved = FolderData()
retrieved.put_object_from_tree(file_path)
retrieved.add_incoming(node,
link_type=LinkType.CREATE,
link_label='retrieved')
retrieved.store()
return node
def _fixture_calc_job_node(entry_point_name, computer, test_name, attributes=None):
"""Fixture to generate a mock `CalcJobNode` for testing parsers.
:param entry_point_name: entry point name of the calculation class
:param computer: a `Computer` instance
:param test_name: relative path of directory with test output files in the `fixtures/{entry_point_name}` folder
:param attributes: any optional attributes to set on the node
:return: `CalcJobNode` instance with an attached `FolderData` as the `retrieved` node
"""
from aiida.common.links import LinkType
from aiida.orm import CalcJobNode, FolderData
from aiida.plugins.entry_point import format_entry_point_string
entry_point = format_entry_point_string('aiida.calculations', entry_point_name)
node = CalcJobNode(computer=computer, process_type=entry_point)
node.set_attribute('input_filename', 'aiida.in')
node.set_attribute('output_filename', 'aiida.out')
node.set_attribute('error_filename', 'aiida.err')
node.set_option('resources', {'num_machines': 1, 'num_mpiprocs_per_machine': 1})
node.set_option('max_wallclock_seconds', 1800)
if attributes:
node.set_attribute_many(attributes)
node.store()
basepath = os.path.dirname(os.path.abspath(__file__))
filepath = os.path.join(basepath, 'parsers', 'fixtures', entry_point_name[len('codtools.'):], test_name)
retrieved = FolderData()
retrieved.put_object_from_tree(filepath)
retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved')
retrieved.store()
return node
def _generate_calc_job_node(
entry_point_name,
results_folder,
inputs=None,
computer=None,
outputs=None,
outfile_override=None,
):
"""
Generate a CalcJob node with fake retrieved node in the
tests/data
"""
calc_class = CalculationFactory(entry_point_name)
entry_point = format_entry_point_string('aiida.calculations',
entry_point_name)
builder = calc_class.get_builder()
if not computer:
computer = db_test_app.localhost
node = CalcJobNode(computer=computer, process_type=entry_point)
# Monkypatch the inputs
if inputs is not None:
inputs = AttributeDict(inputs)
node.__dict__['inputs'] = inputs
# Add direct inputs, pseudos are omitted
for k, v in inputs.items():
if isinstance(v, Node):
if not v.is_stored:
v.store()
node.add_incoming(v,
link_type=LinkType.INPUT_CALC,
link_label=k)
options = builder.metadata.options
options.update(inputs.metadata.options)
node.set_attribute('input_filename', options.input_filename)
node.set_attribute('seedname', options.seedname)
node.set_attribute('output_filename', options.output_filename)
node.set_attribute('error_filename', 'aiida.err')
node.set_option('resources', {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
})
node.set_option('max_wallclock_seconds', 1800)
node.store()
filepath = this_folder.parent / 'data' / results_folder
retrieved = FolderData()
retrieved.put_object_from_tree(str(filepath.resolve()))
# Apply overriding output files
if outfile_override is not None:
for key, content in outfile_override.items():
if content is None:
retrieved.delete_object(key)
continue
buf = BytesIO(content.encode())
retrieved.put_object_from_filelike(buf, key)
retrieved.add_incoming(node,
link_type=LinkType.CREATE,
link_label='retrieved')
retrieved.store()
if outputs is not None:
for label, out_node in outputs.items():
out_node.add_incoming(node,
link_type=LinkType.CREATE,
link_label=label)
if not out_node.is_stored:
out_node.store()
return node
