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import os
import shutil
import tempfile
import zlib
from pathlib import Path
from subprocess import PIPE, Popen, check_output
import numpy as np
import pytest
import ase
from ase.config import Config, cfg
from ase.dependencies import all_dependencies
from ase.test.factories import (
CalculatorInputs,
NoSuchCalculator,
factory_classes,
get_factories,
legacy_factory_calculator_names,
make_factory_fixture,
parametrize_calculator_tests,
)
from ase.test.factories import factory as factory_deco
from ase.utils import get_python_package_path_description, seterr, workdir
helpful_message = """\
* Use --calculators option to select calculators.
* See "ase test --help-calculators" on how to configure calculators.
* This listing only includes external calculators known by the test
system. Others are "configured" by setting an environment variable
like "ASE_xxx_COMMAND" in order to allow tests to run. Please see
the documentation of that individual calculator.
"""
@pytest.fixture(scope='session')
def testconfig():
from ase.test.factories import MachineInformation
return MachineInformation().cfg
def pytest_report_header(config, start_path):
yield from library_header()
yield ''
yield from calculators_header(config)
def library_header():
yield ''
yield 'Libraries'
yield '========='
yield ''
for name, path in all_dependencies():
yield f'{name:24} {path}'
def calculators_header(config):
try:
factories = get_factories(config)
except NoSuchCalculator as err:
pytest.exit(f'No such calculator: {err}')
machine_info = factories.machine_info
configpaths = machine_info.cfg.paths
# XXX FIXME may not be installed
module = machine_info.datafiles_module
yield ''
yield 'Calculators'
yield '==========='
if not configpaths:
configtext = 'No configuration file specified'
else:
configtext = ', '.join(str(path) for path in configpaths)
yield f'Config: {configtext}'
if module is None:
datafiles_text = 'ase-datafiles package not installed'
else:
datafiles_text = str(Path(module.__file__).parent)
yield f'Datafiles: {datafiles_text}'
yield ''
for name in sorted(factory_classes):
if name in factories.builtin_calculators:
# Not interesting to test presence of builtin calculators.
continue
factory = factories.factories.get(name)
if factory is None:
why_not = factories.why_not[name]
configinfo = f'not installed: {why_not}'
else:
# Some really ugly hacks here:
if hasattr(factory, 'importname'):
pass
# We want an to report from where we import calculators
# that are defined in Python, but that's currently disabled.
#
# import importlib
# XXXX reenable me somehow
# module = importlib.import_module(factory.importname)
# configinfo = get_python_package_path_description(module)
else:
configtokens = []
for varname, variable in vars(factory).items():
configtokens.append(f'{varname}={variable}')
configinfo = ', '.join(configtokens)
enabled = factories.enabled(name)
if enabled:
version = '<unknown version>'
if hasattr(factory, 'version'):
try:
version = factory.version()
except Exception:
# XXX Add a test for the version numbers so that
# will fail without crashing the whole test suite.
pass
name = f'{name}-{version}'
run = '[x]' if enabled else '[ ]'
line = f' {run} {name:16} {configinfo}'
yield line
yield ''
yield helpful_message
yield ''
# (Where should we do this check?)
for name in factories.requested_calculators:
if not factories.is_adhoc(name) and not factories.installed(name):
pytest.exit(f'Calculator "{name}" is not installed. '
'Please run "ase test --help-calculators" on how '
'to install calculators')
@pytest.fixture(scope='session', autouse=True)
def sessionlevel_testing_path():
# We cd into a tempdir so tests and fixtures won't create files
# elsewhere (e.g. in the unsuspecting user's directory).
#
# However we regard it as an error if the tests leave files there,
# because they can access each others' files and hence are not
# independent. Therefore we want them to explicitly use the
# "testdir" fixture which ensures that each has a clean directory.
#
# To prevent tests from writing files, we chmod the directory.
# But if the tests are killed, we cannot clean it up and it will
# disturb other pytest runs if we use the pytest tempdir factory.
#
# So we use the tempfile module for this temporary directory.
with tempfile.TemporaryDirectory(prefix='ase-test-workdir-') as tempdir:
path = Path(tempdir)
path.chmod(0o555)
with workdir(path):
yield path
path.chmod(0o755)
@pytest.fixture(autouse=False)
def testdir(tmp_path):
# Pytest can on some systems provide a Path from pathlib2. Normalize:
path = Path(str(tmp_path))
print(f'Testdir: {path}')
with workdir(path, mkdir=True):
yield tmp_path
@pytest.fixture()
def allraise():
with seterr(all='raise'):
yield
@pytest.fixture()
def KIM():
pytest.importorskip('kimpy')
from ase.calculators.kim import KIM as _KIM
from ase.calculators.kim.exceptions import KIMModelNotFound
def KIM(*args, **kwargs):
try:
return _KIM(*args, **kwargs)
except KIMModelNotFound:
pytest.skip('KIM tests require the example KIM models. '
'These models are available if the KIM API is '
'built from source. See https://openkim.org/kim-api/'
'for more information.')
return KIM
@pytest.fixture(scope='session')
def tkinter():
import tkinter
try:
tkinter.Tk()
except tkinter.TclError as err:
pytest.skip(f'no tkinter: {err}')
@pytest.fixture(autouse=True)
def _plt_close_figures():
import matplotlib.pyplot as plt
yield
fignums = plt.get_fignums()
for fignum in fignums:
plt.close(fignum)
@pytest.fixture(scope='session', autouse=True)
def _plt_use_agg():
import matplotlib
matplotlib.use('Agg')
@pytest.fixture(scope='session')
def plt(_plt_use_agg):
import matplotlib.pyplot as plt
return plt
@pytest.fixture()
def figure(plt):
fig = plt.figure()
yield fig
plt.close(fig)
@pytest.fixture(scope='session')
def psycopg2():
return pytest.importorskip('psycopg2')
@pytest.fixture(scope='session')
def factories(pytestconfig):
return get_factories(pytestconfig)
# XXX Maybe we should not have individual factory fixtures, we could use
# the decorator @pytest.mark.calculator(name) instead.
abinit_factory = make_factory_fixture('abinit')
cp2k_factory = make_factory_fixture('cp2k')
dftb_factory = make_factory_fixture('dftb')
espresso_factory = make_factory_fixture('espresso')
gpaw_factory = make_factory_fixture('gpaw')
mopac_factory = make_factory_fixture('mopac')
octopus_factory = make_factory_fixture('octopus')
siesta_factory = make_factory_fixture('siesta')
orca_factory = make_factory_fixture('orca')
def make_dummy_factory(name):
@factory_deco(name)
class Factory:
def __init__(self, cfg):
self.cfg = cfg
def calc(self, **kwargs):
from ase.calculators.calculator import get_calculator_class
cls = get_calculator_class(name)
return cls(**kwargs)
@classmethod
def fromconfig(cls, config):
return cls()
Factory.__name__ = f'{name.upper()}Factory'
globalvars = globals()
globalvars[f'{name}_factory'] = make_factory_fixture(name)
for name in legacy_factory_calculator_names:
make_dummy_factory(name)
@pytest.fixture()
def factory(request, factories):
name, kwargs = request.param
if not factories.installed(name):
pytest.skip(f'Not installed: {name}')
if not factories.enabled(name):
pytest.skip(f'Not enabled: {name}')
# TODO: nice reporting of installedness and configuration
# if name in factories.builtin_calculators & factories.datafile_calculators:
# if not factories.datafiles_module:
# pytest.skip('ase-datafiles package not installed')
try:
factory = factories[name]
except KeyError:
pytest.skip(f'Not configured: {name}')
return CalculatorInputs(factory, kwargs)
def check_missing_init(module):
# We don't like missing __init__.py because pytest imports those
# as toplevel modules, which can cause clashes.
if not module.__name__.startswith('ase.test.'):
raise RuntimeError(
f'Test module {module.__name__} at {module.__file__} does not '
'start with "ase.test". Maybe __init__.py is missing?')
def pytest_generate_tests(metafunc):
check_missing_init(metafunc.module)
parametrize_calculator_tests(metafunc)
if 'seed' in metafunc.fixturenames:
seeds = metafunc.config.getoption('seed')
if len(seeds) == 0:
seeds = [0]
else:
seeds = list(map(int, seeds))
metafunc.parametrize('seed', seeds)
@pytest.fixture()
def override_config(monkeypatch):
parser = Config().parser
monkeypatch.setattr(cfg, 'parser', parser)
return cfg
@pytest.fixture()
def config_file(tmp_path, monkeypatch, override_config):
dummy_config = """\
[parallel]
runner = mpirun
nprocs = -np
stdout = --output-filename
[abinit]
command = /home/ase/calculators/abinit/bin/abinit
abipy_mrgddb = /home/ase/calculators/abinit/bin/mrgddb
abipy_anaddb = /home/ase/calculators/abinit/bin/anaddb
[cp2k]
cp2k_shell = cp2k_shell
cp2k_main = cp2k
[dftb]
command = /home/ase/calculators/dftbplus/bin/dftb+
[dftd3]
command = /home/ase/calculators/dftd3/bin/dftd3
[elk]
command = /usr/bin/elk-lapw
[espresso]
command = /home/ase/calculators/espresso/bin/pw.x
pseudo_dir = /home/ase/.local/lib/python3.10/site-packages/asetest/\
datafiles/espresso/gbrv-lda-espresso
[exciting]
command = /home/ase/calculators/exciting/bin/exciting
[gromacs]
command = gmx
[lammps]
command = /home/ase/calculators/lammps/bin/lammps
[mopac]
command = /home/ase/calculators/mopac/bin/mopac
[nwchem]
command = /home/ase/calculators/nwchem/bin/nwchem
[octopus]
command = /home/ase/calculators/octopus/bin/octopus
[openmx]
# command = /usr/bin/openmx
[siesta]
command = /home/ase/calculators/siesta/bin/siesta
"""
override_config.parser.read_string(dummy_config)
class CLI:
def __init__(self, calculators):
self.calculators = calculators
def ase(self, *args, expect_fail=False):
environment = {}
environment.update(os.environ)
# Prevent failures due to Tkinter-related default backend
# on systems without Tkinter.
environment['MPLBACKEND'] = 'Agg'
proc = Popen(['ase', '-T'] + list(args),
stdout=PIPE, stdin=PIPE,
env=environment)
stdout, _ = proc.communicate(b'')
status = proc.wait()
assert (status != 0) == expect_fail
return stdout.decode('utf-8')
def shell(self, command, calculator_name=None):
# Please avoid using shell comamnds including this method!
if calculator_name is not None:
self.calculators.require(calculator_name)
actual_command = ' '.join(command.split('\n')).strip()
output = check_output(actual_command, shell=True)
return output.decode()
@pytest.fixture(scope='session')
def cli(factories):
return CLI(factories)
@pytest.fixture(scope='session')
def datadir():
test_basedir = Path(__file__).parent
return test_basedir / 'testdata'
@pytest.fixture(scope='session')
def asap3():
return pytest.importorskip('asap3')
@pytest.fixture(autouse=True)
def arbitrarily_seed_rng(request):
# We want tests to not use global stuff such as np.random.seed().
# But they do.
#
# So in lieu of (yet) fixing it, we reseed and unseed the random
# state for every test. That makes each test deterministic if it
# uses random numbers without seeding, but also repairs the damage
# done to global state if it did seed.
#
# In order not to generate all the same random numbers in every test,
# we seed according to a kind of hash:
ase_path = get_python_package_path_description(ase, default='abort!')
if "abort!" in ase_path:
raise RuntimeError("Bad ase.__path__: {:}".format(
ase_path.replace('abort!', '')))
abspath = Path(request.module.__file__)
relpath = abspath.relative_to(ase_path)
module_identifier = relpath.as_posix() # Same on all platforms
function_name = request.function.__name__
hashable_string = f'{module_identifier}:{function_name}'
# We use zlib.adler32() rather than hash() because Python randomizes
# the string hashing at startup for security reasons.
seed = zlib.adler32(hashable_string.encode('ascii')) % 12345
# (We should really use the full qualified name of the test method.)
state = np.random.get_state()
np.random.seed(seed)
yield
print(f'Global seed for "{hashable_string}" was: {seed}')
np.random.set_state(state)
@pytest.fixture(scope='session')
def povray_executable():
exe = shutil.which('povray')
if exe is None:
pytest.skip('povray not installed')
return exe
def pytest_addoption(parser):
parser.addoption('--calculators', metavar='NAMES', default='',
help='comma-separated list of calculators to test or '
'"auto" for all configured calculators')
parser.addoption('--seed', action='append', default=[],
help='add a seed for tests where random number generators'
' are involved. This option can be applied more'
' than once.')
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