def test_run_mgo_scf_folder(db_test_app, sanitise_calc_attr, data_regression):
    # type: (AiidaTestApp) -> None
    """Test running a calculation."""
    # set up calculation
    builder = db_test_app.get_or_create_code("crystal17.newk").get_builder()
    builder.metadata = get_metadata()
    builder.parameters = Dict(dict={"k_points": [18, 36]})

    wf_folder = FolderData()
    with open_resource_binary("newk", "mgo_sto3g_scf", "fort.9") as handle:
        wf_folder.put_object_from_filelike(handle, "fort.9", mode="wb")

    builder.wf_folder = wf_folder

    output = run_get_node(builder)
    calc_node = output.node

    db_test_app.check_calculation(calc_node, ["results"])

    calc_attributes = sanitise_calc_attr(calc_node.attributes)

    results = {
        k: round(i, 7) if isinstance(i, float) else i
        for k, i in calc_node.outputs.results.attributes.items()
        if k not in ["execution_time_seconds"]
    }

    data_regression.check({
        "calc": calc_attributes,
        "results": results,
    })
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def test_empty_log(db_test_app, plugin_name):
    """Check if the lammps log is empty."""
    retrieved = FolderData()
    for filename in [
            'log.lammps',
            'trajectory.lammpstrj',
            '_scheduler-stdout.txt',
            '_scheduler-stderr.txt',
    ]:
        retrieved.put_object_from_filelike(io.StringIO(''), filename)

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    parser = ParserFactory(plugin_name)

    with db_test_app.sandbox_folder() as temp_path:
        with temp_path.open('x-trajectory.lammpstrj', 'w'):
            pass
        results, calcfunction = parser.parse_from_node(  # pylint: disable=unused-variable
            calc_node,
            retrieved_temporary_folder=temp_path.abspath,
        )

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status ==
            calc_node.process_class.exit_codes.ERROR_LOG_PARSING.status)
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def test_single(db_test_app):
    # type: (AiidaTestApp) -> None
    retrieved = FolderData()
    with open_resource_binary("gulp", "optimize_reaxff_pyrite",
                              "main.gout") as handle:
        retrieved.put_object_from_filelike(handle, "main.gout", mode="wb")
    node = db_test_app.generate_calcjob_node("gulp.single", retrieved)
    results, calcfunction = db_test_app.parse_from_node("gulp.single", node)
    assert calcfunction.is_finished_ok
    assert "results" in results
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def test_optimize_no_cif(db_test_app):
    # type: (AiidaTestApp) -> None
    calc_cls = db_test_app.get_calc_cls("gulp.optimize")
    retrieved = FolderData()
    with open_resource_binary("gulp", "optimize_reaxff_pyrite",
                              "main.gout") as handle:
        retrieved.put_object_from_filelike(handle, "main.gout", mode="wb")
    node = db_test_app.generate_calcjob_node("gulp.optimize", retrieved)
    results, calcfunction = db_test_app.parse_from_node("gulp.optimize", node)
    assert calcfunction.is_finished
    assert not calcfunction.is_finished_ok
    assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_CIF_FILE_MISSING.status
def test_empty_output(db_test_app, plugin_name):

    retrieved = FolderData()
    retrieved.put_object_from_filelike(StringIO(""), "main.out")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status ==
            calc_node.process_class.exit_codes.ERROR_PARSING_STDOUT.status)
def test_failed_pbs(db_test_app, plugin_name, fcontent, error_msg):

    retrieved = FolderData()
    retrieved.put_object_from_filelike(StringIO(fcontent), "_scheduler-stderr.txt")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (
        calcfunction.exit_status == calc_node.process_class.exit_codes[error_msg].status
    )
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def test_missing_traj(db_test_app, plugin_name):

    retrieved = FolderData()
    with retrieved.open('log.lammps', 'w'):
        pass

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    parser = db_test_app.get_parser_cls(plugin_name)
    results, calcfunction = parser.parse_from_node(calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert calcfunction.exit_status == calc_node.process_class.exit_codes.ERROR_TRAJ_FILE_MISSING.status
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    def test_get_scheduler_stderr(self):
        """Verify that the repository sandbox folder is cleaned after the node instance is garbage collected."""
        option_key = 'scheduler_stderr'
        option_value = '_scheduler-error.txt'
        stderr = 'some\nstandard error'

        # Note: cannot use pytest.mark.parametrize in unittest classes, so I just do a loop here
        for with_file in [True, False]:
            for with_option in [True, False]:
                node = CalcJobNode(computer=self.computer, )
                node.set_option('resources', {
                    'num_machines': 1,
                    'num_mpiprocs_per_machine': 1
                })
                retrieved = FolderData()

                if with_file:
                    retrieved.put_object_from_filelike(io.StringIO(stderr),
                                                       option_value)
                if with_option:
                    node.set_option(option_key, option_value)
                node.store()
                retrieved.store()
                retrieved.add_incoming(node,
                                       link_type=LinkType.CREATE,
                                       link_label='retrieved')

                # It should return `None` if no scheduler output is there (file not there, or option not set),
                # while it should return the content if both are set
                self.assertEqual(node.get_scheduler_stderr(),
                                 stderr if with_file and with_option else None)
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def test_missing_isofile(db_test_app, plugin_name):

    retrieved = FolderData()
    with open_resource_binary("doss", "cubic_rocksalt_orbitals",
                              "cubic-rocksalt_2x1_pdos.doss.out") as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status == calc_node.process_class.exit_codes.
            ERROR_ISOVALUE_FILE_MISSING.status)
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def test_missing_density(db_test_app, plugin_name):

    retrieved = FolderData()
    with open_resource_binary("ech3", "mgo_sto3g_scf", "main.out") as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    with db_test_app.sandbox_folder() as temp_folder:
        results, calcfunction = db_test_app.parse_from_node(
            plugin_name, calc_node, retrieved_temp=temp_folder.abspath)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status == calc_node.process_class.exit_codes.
            ERROR_DENSITY_FILE_MISSING.status)
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def test_failed_scf_convergence(db_test_app, plugin_name):

    retrieved = FolderData()
    with open_resource_binary("crystal", "failed", "FAILED_SCF_bcc_iron.out") as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (
        calcfunction.exit_status
        == calc_node.process_class.exit_codes.UNCONVERGED_SCF.status
    )
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 def _fixture_folderdata(dir_path, replacement_mapping=None):
     if replacement_mapping is None:
         replacement_mapping = {}
     dir_path = str(
         dir_path
     )  # TODO: Remove cast to 'str' when Python2 support is dropped.
     from aiida.orm import FolderData
     folder = FolderData()
     for file_path in os.listdir(dir_path):
         abs_path = os.path.abspath(os.path.join(dir_path, file_path))
         res_file_path = file_path
         for old, new in replacement_mapping.items():
             res_file_path = res_file_path.replace(old, new)
         folder.put_object_from_file(abs_path, res_file_path)
     return folder
def recollect_atomic_calculations(**kwargs):
    """
    Collect dynamical matrix files into a single folder, putting a different number at the end of
    each final dynamical matrix file, obtained from the input link, which corresponds to its place
    in the list of q-points originally generated by distribute_qpoints.
    
    :param kwargs: keys are the string representation of the hubbard atom index and the value is the 
        corresponding retrieved folder object.
    :return: FolderData object containing the perturbation files of the computed HpBaseWorkChain
    """
    import os
    import errno

    output_folder_sub = HpCalculation._OUTPUT_SUBFOLDER
    output_folder_raw = HpCalculation._FOLDER_RAW
    output_prefix = HpCalculation()._PREFIX

    # Initialize the merged folder, by creating the subdirectory for the perturbation files
    merged_folder = FolderData()
    folder_path = os.path.normpath(merged_folder.get_abs_path('.'))
    output_path = os.path.join(folder_path, output_folder_raw)

    try:
        os.makedirs(output_path)
    except OSError as error:
        if error.errno == errno.EEXIST and os.path.isdir(output_path):
            pass
        else:
            raise

    for atomic_site_index, retrieved_folder in kwargs.iteritems():
        filepath = os.path.join(output_folder_raw, '{}.chi.pert_{}.dat'.format(output_prefix, atomic_site_index))
        filepath_src = retrieved_folder.get_abs_path(filepath)
        filepath_dst = filepath
        merged_folder.add_path(filepath_src, filepath_dst)

    # TODO: currently the Hp code requires the .save folder that is written by the original
    # PwCalculation, for the final post-processing matrix collection step. It doesn't really need all
    # the information contained in that folder, and requiring it means, copying it from remote to a
    # local folder and then reuploading it to remote folder. This is unnecessarily heavy
    retrieved_folder = kwargs.values()[0]
    dirpath = os.path.join(output_folder_sub, output_prefix + '.save')
    dirpath_src = retrieved_folder.get_abs_path(dirpath)
    dirpath_dst = dirpath
    merged_folder.add_path(dirpath_src, dirpath_dst)

    retrieved_folder = kwargs.values()[0]
    filepath = os.path.join(output_folder_sub, output_prefix + '.occup')
    filepath_src = retrieved_folder.get_abs_path(filepath)
    filepath_dst = filepath
    merged_folder.add_path(filepath_src, filepath_dst)
    
    return merged_folder
示例#14
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    def parse(self, **kwargs):
        """Receives in input a dictionary of retrieved nodes. Does all the logic here."""

        retrieved_folders = []

        try:
            retrieved_folder = self.retrieved
            retrieved_folders.append(retrieved_folder)
        except NotExistent:
            return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER

        retrieve_temp_list_input = self.node.get_attribute(
            'retrieve_temporary_list', None)
        # If temporary files were specified, check that we have them
        if retrieve_temp_list_input:
            try:
                retrieved_temp_folder_path = kwargs[
                    'retrieved_temporary_folder']
                # create a folderdata object to treat this the same way
                temp_fd = FolderData(tree=retrieved_temp_folder_path)
                retrieved_folders.append(temp_fd)
            except KeyError:
                return self.exit_codes.ERROR_NO_RETRIEVED_TEMPORARY_FOLDER

        if "parser_params" in self.node.inputs:
            parser_params = dict(self.node.inputs.parser_params)
        else:
            parser_params = {}

        self._parse_folders(retrieved_folders, parser_params)

        return ExitCode(0)
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def test_optimize_1d_molecule(db_test_app, get_structure):
    # type: (AiidaTestApp) -> None
    retrieved = FolderData()
    with open_resource_binary("gulp", "s2_polymer_opt", "main.gout") as handle:
        retrieved.put_object_from_filelike(handle, "main.gout", mode="wb")

    node = db_test_app.generate_calcjob_node(
        "gulp.optimize",
        retrieved,
        input_nodes={"structure": get_structure("s2_molecule")},
    )
    results, calcfunction = db_test_app.parse_from_node("gulp.optimize", node)
    if not calcfunction.is_finished_ok:
        raise AssertionError(calcfunction.attributes)
    assert "results" in results
    assert "structure" in results
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def test_success(db_test_app, plugin_name, data_regression):

    retrieved = FolderData()
    with open_resource_binary("doss", "cubic_rocksalt_orbitals",
                              "cubic-rocksalt_2x1_pdos.doss.out") as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished_ok, calcfunction.exception
    assert "results" in results
    results_attr = {
        k: round(i, 7) if isinstance(i, float) else i
        for k, i in results["results"].attributes.items()
    }
    data_regression.check({"results": results_attr})
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def test_single_no_file(db_test_app):
    # type: (AiidaTestApp) -> None
    retrieved = FolderData()
    calc_cls = db_test_app.get_calc_cls("gulp.single")
    node = db_test_app.generate_calcjob_node("gulp.single", retrieved)
    results, calcfunction = db_test_app.parse_from_node("gulp.single", node)
    assert calcfunction.is_finished
    assert not calcfunction.is_finished_ok
    assert (calcfunction.exit_status ==
            calc_cls.exit_codes.ERROR_OUTPUT_FILE_MISSING.status)
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    def _generate_lua_folder():
        """Return `FolderData` node."""
        from aiida.orm import FolderData

        foldername = os.path.join('tests', 'fixtures', 'lua_scripts',
                                  'neb-data')
        folderpath = os.path.abspath(foldername)

        lua_folder = FolderData(tree=folderpath)

        return lua_folder
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def test_success(db_test_app, plugin_name, data_regression):

    retrieved = FolderData()
    with open_resource_binary("ech3", "mgo_sto3g_scf", "main.out") as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    with resource_context("ech3", "mgo_sto3g_scf") as path:
        results, calcfunction = db_test_app.parse_from_node(
            plugin_name, calc_node, retrieved_temp=str(path))

    assert calcfunction.is_finished_ok, calcfunction.exception
    assert "results" in results
    assert "charge" in results
    data_regression.check({
        "results":
        recursive_round(results["results"].attributes, 7),
        "charge":
        recursive_round(results["charge"].attributes, 7),
    })
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def test_missing_stdout(db_test_app, plugin_name):

    retrieved = FolderData()

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    results, calcfunction = db_test_app.parse_from_node(plugin_name, calc_node)

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status == calc_node.process_class.exit_codes.
            ERROR_OUTPUT_FILE_MISSING.status)
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def test_fleurinp_modifier_instance_modifications_node(create_fleurinp):
    """Tests if set_nmmpmat works on fleurinp modifier works, with right interface"""
    from aiida.orm import FolderData
    fleurinp_tmp = create_fleurinp(inpxmlfilefolder2)

    n_mmp_mat_folder = os.path.dirname(os.path.abspath(__file__))
    n_mmp_mat_folder = os.path.abspath(os.path.join(n_mmp_mat_folder, '../files/n_mmp_mat'))

    n_mmp_mat_folder = FolderData(tree=n_mmp_mat_folder)
    n_mmp_mat_folder.store()

    fm = FleurinpModifier(fleurinp_tmp)
    fm.set_file('n_mmp_mat_GaAsMultiForceXML', dst_filename='n_mmp_mat', node=n_mmp_mat_folder)

    new_fleurinp = fm.freeze()
    assert 'n_mmp_mat' in new_fleurinp.files

    fm = FleurinpModifier(new_fleurinp)
    fm.del_file('n_mmp_mat')
    new_fleurinp = fm.freeze()
    assert 'n_mmp_mat' not in new_fleurinp.files
示例#22
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def folder_data():
    """Create a `FolderData` instance with basic file and directory structure."""
    node = FolderData()
    node.put_object_from_filelike(io.StringIO(''), 'nested/file.txt')
    node.put_object_from_filelike(io.StringIO(''), 'file.txt')

    return node
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def test_failed_optimisation(db_test_app, plugin_name, data_regression):
    """Test that if the optimisation is killed before completion, the trajectory data is still available."""
    retrieved = FolderData()
    with open_resource_binary(
        "crystal", "nio_sto3g_afm_opt_walltime", "main.out"
    ) as handle:
        retrieved.put_object_from_filelike(handle, "main.out", mode="wb")
    with open_resource_binary(
        "crystal", "nio_sto3g_afm_opt_walltime", "_scheduler-stderr.txt"
    ) as handle:
        retrieved.put_object_from_filelike(handle, "_scheduler-stderr.txt", mode="wb")

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)

    with resource_context("crystal", "nio_sto3g_afm_opt_walltime") as path:
        results, calcfunction = db_test_app.parse_from_node(
            plugin_name, calc_node, retrieved_temp=str(path)
        )

    # print(get_calcjob_report(calc_node))

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (
        calcfunction.exit_status
        == calc_node.process_class.exit_codes.ERROR_OUT_OF_WALLTIME.status
    )

    assert "optimisation" in results, results
    data_regression.check(results["optimisation"].attributes)
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def test_run_error(db_test_app, plugin_name):
    """Check if the parser runs without producing errors."""
    retrieved = FolderData()
    retrieved.put_object_from_filelike(
        io.StringIO(get_log()),
        'log.lammps',
    )
    retrieved.put_object_from_filelike(
        io.StringIO(get_traj_force()),
        'x-trajectory.lammpstrj',
    )
    retrieved.put_object_from_filelike(
        io.StringIO('ERROR description'),
        '_scheduler-stdout.txt',
    )
    retrieved.put_object_from_filelike(
        io.StringIO(''),
        '_scheduler-stderr.txt',
    )

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    parser = ParserFactory(plugin_name)

    with db_test_app.sandbox_folder() as temp_path:
        with temp_path.open('x-trajectory.lammpstrj', 'w') as handle:
            handle.write(get_traj_force())
        results, calcfunction = parser.parse_from_node(  # pylint: disable=unused-variable
            calc_node,
            retrieved_temporary_folder=temp_path.abspath,
        )

    print(get_calcjob_report(calc_node))

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status ==
            calc_node.process_class.exit_codes.ERROR_LAMMPS_RUN.status)
示例#25
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def test_missing_log(db_test_app, plugin_name):
    """Check if the log file is produced during calculation."""
    retrieved = FolderData()

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    parser = ParserFactory(plugin_name)
    with db_test_app.sandbox_folder() as temp_path:
        results, calcfunction = parser.parse_from_node(  # pylint: disable=unused-variable
            calc_node,
            retrieved_temporary_folder=temp_path.abspath,
        )

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status ==
            calc_node.process_class.exit_codes.ERROR_LOG_FILE_MISSING.status)
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def test_missing_traj(db_test_app, plugin_name):
    """Check if the trajectory file is produced during calculation."""
    retrieved = FolderData()
    retrieved.put_object_from_filelike(io.StringIO(get_log()), 'log.lammps')
    retrieved.put_object_from_filelike(io.StringIO(''),
                                       '_scheduler-stdout.txt')
    retrieved.put_object_from_filelike(io.StringIO(''),
                                       '_scheduler-stderr.txt')

    calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved)
    parser = ParserFactory(plugin_name)
    with db_test_app.sandbox_folder() as temp_path:
        results, calcfunction = parser.parse_from_node(  # pylint: disable=unused-variable
            calc_node,
            retrieved_temporary_folder=temp_path.abspath,
        )

    assert calcfunction.is_finished, calcfunction.exception
    assert calcfunction.is_failed, calcfunction.exit_status
    assert (calcfunction.exit_status ==
            calc_node.process_class.exit_codes.ERROR_TRAJ_FILE_MISSING.status)
示例#27
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    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
示例#28
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def test_optimize_success(db_test_app):
    # type: (AiidaTestApp) -> None
    retrieved = FolderData()
    with open_resource_binary("gulp", "optimize_reaxff_pyrite",
                              "main.gout") as handle:
        retrieved.put_object_from_filelike(handle, "main.gout", mode="wb")
    with open_resource_binary("gulp", "optimize_reaxff_pyrite",
                              "output.cif") as handle:
        retrieved.put_object_from_filelike(handle, "output.cif", mode="wb")
    node = db_test_app.generate_calcjob_node(
        "gulp.optimize", retrieved, options={"use_input_kinds": False})
    results, calcfunction = db_test_app.parse_from_node("gulp.optimize", node)
    if not calcfunction.is_finished_ok:
        raise AssertionError(calcfunction.attributes)
    assert "results" in results
    assert "structure" in results
示例#29
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    def test_get_scheduler_stderr(self):
        """Verify that the repository sandbox folder is cleaned after the node instance is garbage collected."""
        option_key = 'scheduler_stderr'
        option_value = '_scheduler-error.txt'
        stderr = 'some\nstandard error'

        node = CalcJobNode(computer=self.computer, )
        node.set_option('resources', {
            'num_machines': 1,
            'num_mpiprocs_per_machine': 1
        })
        retrieved = FolderData()

        # No scheduler error filename option so should return `None`
        self.assertEqual(node.get_scheduler_stderr(), None)

        # No retrieved folder so should return `None`
        node.set_option(option_key, option_value)
        self.assertEqual(node.get_scheduler_stderr(), None)

        # Now it has retrieved folder, but file does not actually exist in it, should not except but return `None
        node.store()
        retrieved.store()
        retrieved.add_incoming(node,
                               link_type=LinkType.CREATE,
                               link_label='retrieved')
        self.assertEqual(node.get_scheduler_stderr(), None)

        # Add the file to the retrieved folder
        with tempfile.NamedTemporaryFile(mode='w+') as handle:
            handle.write(stderr)
            handle.flush()
            handle.seek(0)
            retrieved.put_object_from_filelike(handle,
                                               option_value,
                                               force=True)
        self.assertEqual(node.get_scheduler_stderr(), stderr)
示例#30
0
    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