Source code for gpaw.test.conftest

import os
from contextlib import contextmanager

import numpy as np
import pytest
from gpaw import setup_paths
from gpaw.cli.info import info
from gpaw.mpi import broadcast, world
from gpaw.test.gpwfile import GPWFiles, _all_gpw_methodnames
from gpaw.test.mmefile import MMEFiles
from gpaw.utilities import devnull


@contextmanager
def execute_in_tmp_path(request, tmp_path_factory):
    if world.rank == 0:
        # Obtain basename as
        # * request.function.__name__  for function fixture
        # * request.module.__name__    for module fixture
        basename = getattr(request, request.scope).__name__
        path = tmp_path_factory.mktemp(basename)
    else:
        path = None
    path = broadcast(path)
    cwd = os.getcwd()
    os.chdir(path)
    try:
        yield path
    finally:
        os.chdir(cwd)


[docs]@pytest.fixture(scope='function') def in_tmp_dir(request, tmp_path_factory): """Run test function in a temporary directory.""" with execute_in_tmp_path(request, tmp_path_factory) as path: yield path
@pytest.fixture(scope='module') def module_tmp_path(request, tmp_path_factory): """Run test module in a temporary directory.""" with execute_in_tmp_path(request, tmp_path_factory) as path: yield path
[docs]@pytest.fixture def add_cwd_to_setup_paths(): """Temporarily add current working directory to setup_paths.""" try: setup_paths[:0] = ['.'] yield finally: del setup_paths[:1]
@pytest.fixture(scope='session') def sessionscoped_monkeypatch(): # The standard monkeypatch fixture is function scoped # so we need to roll our own with pytest.MonkeyPatch.context() as monkeypatch: yield monkeypatch @pytest.fixture(autouse=True, scope='session') def monkeypatch_response_spline_points(sessionscoped_monkeypatch): import gpaw.response.paw as paw # https://gitlab.com/gpaw/gpaw/-/issues/984 sessionscoped_monkeypatch.setattr(paw, 'DEFAULT_RADIAL_POINTS', 2**10)
[docs]@pytest.fixture(scope='session') def gpw_files(request): """Reuse gpw-files. Returns a dict mapping names to paths to gpw-files. The files are written to the pytest cache and can be cleared using pytest --cache-clear. Example:: def test_something(gpw_files): calc = GPAW(gpw_files['h2_lcao']) ... Possible systems are: * Bulk BCC-Li with 3x3x3 k-points: ``bcc_li_pw``, ``bcc_li_fd``, ``bcc_li_lcao``. * O2 molecule: ``o2_pw``. * H2 molecule: ``h2_pw``, ``h2_fd``, ``h2_lcao``. * H2 molecule (not centered): ``h2_pw_0``. * N2 molecule ``n2_pw`` * N molecule ``n_pw`` * Spin-polarized H atom: ``h_pw``. * Polyethylene chain. One unit, 3 k-points, no symmetry: ``c2h4_pw_nosym``. Three units: ``c6h12_pw``. * Bulk BN (zinkblende) with 2x2x2 k-points and 9 converged bands: ``bn_pw``. * h-BN layer with 3x3x1 (gamma center) k-points and 26 converged bands: ``hbn_pw``. * Graphene with 6x6x1 k-points: ``graphene_pw`` * I2Sb2 (Z2 topological insulator) with 6x6x1 k-points and no symmetries: ``i2sb2_pw_nosym`` * MoS2 with 6x6x1 k-points: ``mos2_pw`` and ``mos2_pw_nosym`` * MoS2 with 5x5x1 k-points: ``mos2_5x5_pw`` * NiCl2 with 6x6x1 k-points: ``nicl2_pw`` and ``nicl2_pw_evac`` * V2Br4 (AFM monolayer), LDA, 4x2x1 k-points, 28(+1) converged bands: ``v2br4_pw`` and ``v2br4_pw_nosym`` * Bulk Si, LDA, 2x2x2 k-points (gamma centered): ``si_pw`` * Bulk Si, LDA, 4x4x4 k-points, 8(+1) converged bands: ``fancy_si_pw`` and ``fancy_si_pw_nosym`` * Bulk SiC, LDA, 4x4x4 k-points, 8(+1) converged bands: ``sic_pw`` and ``sic_pw_spinpol`` * Bulk Fe, LDA, 4x4x4 k-points, 9(+1) converged bands: ``fe_pw`` and ``fe_pw_nosym`` * Bulk C, LDA, 2x2x2 k-points (gamma centered), ``c_pw`` * Bulk Co (HCP), 4x4x4 k-points, 12(+1) converged bands: ``co_pw`` and ``co_pw_nosym`` * Bulk SrVO3 (SC), 3x3x3 k-points, 20(+1) converged bands: ``srvo3_pw`` and ``srvo3_pw_nosym`` * Bulk Al, LDA, 4x4x4 k-points, 10(+1) converged bands: ``al_pw`` and ``al_pw_nosym`` * Bulk Al, LDA, 4x4x4 k-points, 4 converged bands: ``bse_al`` * Bulk Ag, LDA, 2x2x2 k-points, 6 converged bands, 2eV U on d-band: ``ag_pw`` * Bulk GaAs, LDA, 4x4x4 k-points, 8(+1) bands converged: ``gaas_pw`` and ``gaas_pw_nosym`` * Bulk P4, LDA, 4x4 k-points, 40 bands converged: ``p4_pw`` * Distorted bulk Fe, revTPSS: ``fe_pw_distorted`` * Distorted bulk Si, TPSS: ``si_pw_distorted`` Files always include wave functions. """ cache = request.config.cache gpaw_cachedir = cache.mkdir('gpaw_test_gpwfiles') gpwfiles = GPWFiles(gpaw_cachedir) try: setup_paths.append(gpwfiles.testing_setup_path) yield gpwfiles finally: setup_paths.remove(gpwfiles.testing_setup_path)
@pytest.fixture(scope='session', params=sorted(_all_gpw_methodnames)) def all_gpw_files(request, gpw_files, pytestconfig): """This fixture parametrizes a test over all gpw_files. For example pytest test_generate_gpwfiles.py -n 16 is a way to quickly generate all gpw files independently of the rest of the test suite.""" # Note: Parametrizing over _all_gpw_methodnames must happen *after* # it is populated, i.e., further down in the file than # the @gpwfile decorator. import os gpaw_new = int(os.environ.get('GPAW_NEW', '0')) # TODO This xfail-information should probably live closer to the # gpwfile definitions and not here in the fixture. skip_if_new = {'Cu3Au_qna', 'nicl2_pw', 'nicl2_pw_evac', 'v2br4_pw', 'v2br4_pw_nosym', 'sih4_xc_gllbsc_fd', 'sih4_xc_gllbsc_lcao', 'na2_isolated', 'h2o_xas'} if gpaw_new and request.param in skip_if_new: pytest.xfail(f'{request.param} gpwfile not yet working with GPAW_NEW') # Accessing each file via __getitem__ executes the calculation: return gpw_files[request.param] @pytest.fixture(scope='session') def mme_files(request, gpw_files): """Reuse mme files""" cache = request.config.cache mme_cachedir = cache.mkdir('gpaw_test_mmefiles') return MMEFiles(mme_cachedir, gpw_files) class GPAWPlugin: def __init__(self): if world.rank == -1: print() info() def pytest_terminal_summary(self, terminalreporter, exitstatus, config): from gpaw.mpi import size terminalreporter.section('GPAW-MPI stuff') terminalreporter.write(f'size: {size}\n') @pytest.fixture def sg15_hydrogen(): from io import StringIO from gpaw.test.pseudopotential.H_sg15 import pp_text from gpaw.upf import read_sg15 # We can't easily load a non-python file from the test suite. # Therefore we load the pseudopotential from a Python file. return read_sg15(StringIO(pp_text)) def pytest_configure(config): # Allow for fake cupy: os.environ['GPAW_CPUPY'] = '1' if world.rank != 0: try: tw = config.get_terminal_writer() except (AssertionError, AttributeError): pass else: tw._file = devnull config.pluginmanager.register(GPAWPlugin(), 'pytest_gpaw') def pytest_runtest_setup(item): """Skip some tests. If: * they depend on libxc and GPAW is not compiled with libxc * they are before $PYTEST_START_AFTER """ from gpaw import get_libraries libraries = get_libraries() if world.size > 1: for mark in item.iter_markers(): if mark.name == 'serial': pytest.skip('Only run in serial') if item.location[0] <= os.environ.get('PYTEST_START_AFTER', ''): pytest.skip('Not after $PYTEST_START_AFTER') return if libraries['libxc']: return if any(mark.name in {'libxc', 'mgga'} for mark in item.iter_markers()): pytest.skip('No LibXC.') @pytest.fixture def scalapack(): """Skip if not compiled with sl. This fixture otherwise does not return or do anything.""" from gpaw.utilities import compiled_with_sl if not compiled_with_sl(): pytest.skip('no scalapack') @pytest.fixture def needs_ase_master(): from ase.utils.filecache import MultiFileJSONCache try: MultiFileJSONCache('bla-bla', comm=None) except TypeError: pytest.skip('ASE is too old') def pytest_report_header(config, start_path): # Use this to add custom information to the pytest printout. yield f'GPAW MPI rank={world.rank}, size={world.size}' # We want the user to be able to see where gpw files are cached, # but the only way to see the cache location is to make a directory # inside it. mkdir('') returns the toplevel cache dir without # actually creating a subdirectory: cachedir = config.cache.mkdir('') yield f'Cache directory including gpw files: {cachedir}' @pytest.fixture def rng(): """Seeded random number generator. Tests should be deterministic and should use this fixture or initialize their own rng.""" return np.random.default_rng(42) @pytest.fixture def gpaw_new() -> bool: """Are we testing the new code?""" return bool(int(os.environ.get('GPAW_NEW', '0')))