From 94f10a8010638cc76e7f4773f47ecb46426455cb Mon Sep 17 00:00:00 2001 From: Technici4n <13494793+Technici4n@users.noreply.github.com> Date: Wed, 6 Nov 2024 14:34:26 +0100 Subject: [PATCH] Add a test for a full silicon SCF workchain --- pyproject.toml | 2 +- tests/conftest.py | 229 +- tests/julia_environment/.gitignore | 2 + tests/julia_environment/Project.toml | 5 + tests/pseudos/Si.upf | 4730 ++++++++++++++++++++++++++ tests/test_workflows.py | 48 + 6 files changed, 4813 insertions(+), 203 deletions(-) create mode 100644 tests/julia_environment/.gitignore create mode 100644 tests/julia_environment/Project.toml create mode 100644 tests/pseudos/Si.upf create mode 100644 tests/test_workflows.py diff --git a/pyproject.toml b/pyproject.toml index ff9feec..505ee7d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -29,7 +29,7 @@ dependencies = [ 'importlib_resources', 'jsonschema', 'numpy', - 'packaging' + 'packaging', 'pymatgen', ] diff --git a/tests/conftest.py b/tests/conftest.py index d4afb0b..0fa25d1 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,132 +1,26 @@ -# -*- coding: utf-8 -*- -# pylint: disable=redefined-outer-name,too-many-statements -"""Initialise a text database and profile for pytest.""" -import os - import pytest -pytest_plugins = ['aiida.manage.tests.pytest_fixtures'] # pylint: disable=invalid-name - - -@pytest.fixture(scope='session') -def filepath_tests(): - """Return the absolute filepath of the `tests` folder. - .. warning:: if this file moves with respect to the `tests` folder, the implementation should change. - :return: absolute filepath of `tests` folder which is the basepath for all test resources. - """ - return os.path.dirname(os.path.abspath(__file__)) - - -@pytest.fixture -def filepath_fixtures(filepath_tests): - """Return the absolute filepath to the directory containing the file `fixtures`.""" - return os.path.join(filepath_tests, 'fixtures') - - -@pytest.fixture(scope='function') -def fixture_sandbox(): - """Return a `SandboxFolder`.""" - from aiida.common.folders import SandboxFolder - with SandboxFolder() as folder: - yield folder - - -@pytest.fixture -def fixture_localhost(aiida_localhost): - """Return a localhost `Computer`.""" - localhost = aiida_localhost - localhost.set_default_mpiprocs_per_machine(1) - return localhost - - -@pytest.fixture -def fixture_code(fixture_localhost): - """Return a ``Code`` instance configured to run calculations of given entry point on localhost ``Computer``.""" - - def _fixture_code(entry_point_name): - from aiida.common import exceptions - from aiida.orm import Code - - label = f'test.{entry_point_name}' - - try: - return Code.objects.get(label=label) # pylint: disable=no-member - except exceptions.NotExistent: - return Code( - label=label, - input_plugin_name=entry_point_name, - remote_computer_exec=[fixture_localhost, '/bin/true'], - ) - - return _fixture_code - - -@pytest.fixture -def serialize_builder(): - """Serialize the given process builder into a dictionary with nodes turned into their value representation. - :param builder: the process builder to serialize - :return: dictionary - """ - - def serialize_data(data): - # pylint: disable=too-many-return-statements - from aiida.orm import BaseType, Code, Dict - from aiida.plugins import DataFactory - - StructureData = DataFactory('core.structure') - UpfData = DataFactory('pseudo.upf') - - if isinstance(data, dict): - return {key: serialize_data(value) for key, value in data.items()} - - if isinstance(data, BaseType): - return data.value - - if isinstance(data, Code): - return data.full_label - - if isinstance(data, Dict): - return data.get_dict() - - if isinstance(data, StructureData): - return data.get_formula() - - if isinstance(data, UpfData): - return f'{data.element}' - - return data - - def _serialize_builder(builder): - return serialize_data(builder._inputs(prune=True)) # pylint: disable=protected-access - - return _serialize_builder - +pytest_plugins = 'aiida.manage.tests.pytest_fixtures' @pytest.fixture -def generate_calc_job(): - """Fixture to construct a new `CalcJob` instance and call `prepare_for_submission` for testing `CalcJob` classes. - The fixture will return the `CalcInfo` returned by `prepare_for_submission` and the temporary folder that was passed - to it, into which the raw input files will have been written. - """ - - def _generate_calc_job(folder, entry_point_name, inputs=None): - """Fixture to generate a mock `CalcInfo` for testing calculation jobs.""" - from aiida.engine.utils import instantiate_process - from aiida.manage.manager import get_manager - from aiida.plugins import CalculationFactory - - manager = get_manager() - runner = manager.get_runner() +def get_dftk_code(aiida_local_code_factory): + """Return an ``InstalledCode`` instance configured to run DFTK calculations on localhost.""" - process_class = CalculationFactory(entry_point_name) - process = instantiate_process(runner, process_class, **inputs) + def _get_code(): + import os - calc_info = process.prepare_for_submission(folder) + project_path = os.path.join(__file__, "..", "julia_environment") - return calc_info - - return _generate_calc_job + return aiida_local_code_factory( + 'dftk', + 'julia', + label='dftk', + prepend_text=f"""\ + export JULIA_PROJECT="{project_path}" + """, + ) + return _get_code @pytest.fixture def generate_structure(): @@ -177,90 +71,21 @@ def _generate_kpoints_mesh(npoints): return _generate_kpoints_mesh - -@pytest.fixture(scope='session') -def generate_parser(): - """Fixture to load a parser class for testing parsers.""" - - def _generate_parser(entry_point_name): - """Fixture to load a parser class for testing parsers. - :param entry_point_name: entry point name of the parser class - :return: the `Parser` sub class - """ - from aiida.plugins import ParserFactory - return ParserFactory(entry_point_name) - - return _generate_parser - - +# TODO: It would be nicer to automatically download the psp through aiida-pseudo @pytest.fixture -def generate_remote_data(): - """Return a `RemoteData` node.""" - - def _generate_remote_data(computer, remote_path, entry_point_name=None): - """Return a `KpointsData` with a mesh of npoints in each direction.""" - from aiida.common.links import LinkType - from aiida.orm import CalcJobNode, RemoteData - from aiida.plugins.entry_point import format_entry_point_string - - entry_point = format_entry_point_string('aiida.calculations', entry_point_name) - - remote = RemoteData(remote_path=remote_path) - remote.computer = computer +def load_psp(): + """Return the pd_nc_sr_pbe_standard_0.4.1_upf pseudopotential for an element""" - if entry_point_name is not None: - creator = CalcJobNode(computer=computer, process_type=entry_point) - creator.set_option('resources', {'num_machines': 1, 'num_mpiprocs_per_machine': 1}) - remote.base.links.add_incoming(creator, link_type=LinkType.CREATE, link_label='remote_folder') - creator.store() + def _load_psp(element: str): + from aiida import plugins + from pathlib import Path - return remote - - return _generate_remote_data - - -@pytest.fixture -def generate_bands_data(): - """Return a `BandsData` node.""" - - def _generate_bands_data(): - """Return a `BandsData` instance with some basic `kpoints` and `bands` arrays.""" - from aiida.plugins import DataFactory - import numpy - BandsData = DataFactory('core.array.bands') #pylint: disable=invalid-name - bands_data = BandsData() - - bands_data.set_kpoints(numpy.array([[0., 0., 0.], [0.625, 0.25, 0.625]])) - - bands_data.set_bands( - numpy.array([[-5.64024889, 6.66929678, 6.66929678, 6.66929678, 8.91047649], - [-1.71354964, -0.74425095, 1.82242466, 3.98697455, 7.37979746]]), - units='eV' - ) - - return bands_data - - return _generate_bands_data - - -@pytest.fixture -def generate_workchain(): - """Generate an instance of a `WorkChain`.""" - - def _generate_workchain(entry_point, inputs): - """Generate an instance of a `WorkChain` with the given entry point and inputs. - :param entry_point: entry point name of the work chain subclass. - :param inputs: inputs to be passed to process construction. - :return: a `WorkChain` instance. - """ - from aiida.engine.utils import instantiate_process - from aiida.manage.manager import get_manager - from aiida.plugins import WorkflowFactory + if element != "Si": + raise ValueError("Only the Si psp is available for the moment.") - process_class = WorkflowFactory(entry_point) - runner = get_manager().get_runner() - process = instantiate_process(runner, process_class, **inputs) + UpfData = plugins.DataFactory('pseudo.upf') + with open((Path(__file__) / ".." / "pseudos" / (element + ".upf")).resolve(), "rb") as stream: + return UpfData(stream) - return process + return _load_psp - return _generate_workchain diff --git a/tests/julia_environment/.gitignore b/tests/julia_environment/.gitignore new file mode 100644 index 0000000..36d8c6a --- /dev/null +++ b/tests/julia_environment/.gitignore @@ -0,0 +1,2 @@ +LocalPreferences.toml +Manifest.toml \ No newline at end of file diff --git a/tests/julia_environment/Project.toml b/tests/julia_environment/Project.toml new file mode 100644 index 0000000..629b17f --- /dev/null +++ b/tests/julia_environment/Project.toml @@ -0,0 +1,5 @@ +[deps] +AiidaDFTK = "26386dbc-b74b-4d9a-b75a-41d28ada84fc" + +[compat] +AiidaDFTK = "0.1" \ No newline at end of file diff --git a/tests/pseudos/Si.upf b/tests/pseudos/Si.upf new file mode 100644 index 0000000..dd53d1c --- /dev/null +++ b/tests/pseudos/Si.upf @@ -0,0 +1,4730 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39736 4 9 6.40000 +1 1.71000 -0.14998 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 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2.5721418672E-06 2.5438662842E-06 2.5159015513E-06 +2.4882442518E-06 2.4608910065E-06 + + diff --git a/tests/test_workflows.py b/tests/test_workflows.py new file mode 100644 index 0000000..d5afcb7 --- /dev/null +++ b/tests/test_workflows.py @@ -0,0 +1,48 @@ +def test_silicon_workflow(get_dftk_code, generate_structure, generate_kpoints_mesh, load_psp, submit_and_await): + """ + Tests that a simple silicon SCF completes successfully and produces the expected outputs. + """ + from aiida import orm + from aiida_dftk.workflows.base import DftkBaseWorkChain + + builder = DftkBaseWorkChain.get_builder() + builder.dftk.code = get_dftk_code() + builder.dftk.structure = generate_structure("silicon") + builder.kpoints = generate_kpoints_mesh(4) + + builder.dftk.pseudos.Si = load_psp("Si") + + builder.dftk.parameters = orm.Dict({ + "model_kwargs": { + "functionals": [":gga_x_pbe", ":gga_c_pbe"], # Exchange-correlation functional + "temperature": 0.001, # Electronic temperature + "smearing": { + "$symbol": "Smearing.Gaussian" # Type of smearing + } + }, + "basis_kwargs": { + "Ecut": 10 # Plane-wave cutoff energy + }, + "scf": { + "$function": "self_consistent_field", # Single-point SCF + "checkpointfile": "scfres.jld2", # Checkpoint and output file + "$kwargs": { + "tol": 1e-4, # Convergence tolerance + "maxiter": 100 # Maximum SCF iterations + } + }, + "postscf": [ + { + "$function": "compute_forces_cart" + }, + { + "$function": "compute_stresses_cart" + }, + ] + }) + + result = submit_and_await(builder, timeout=180) + + assert result.outputs.output_parameters.get_dict()["converged"] + assert result.outputs.output_forces.get_array().shape == (2, 3) + assert result.outputs.output_stresses.get_array().shape == (3, 3) \ No newline at end of file