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