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import argparse
import os
import sys
import warnings
from multiprocessing import cpu_count
from pathlib import Path
from subprocess import Popen
from ase.calculators.names import names as calc_names
from ase.cli.main import CLIError, main
testdir = Path(__file__).parent
def all_test_modules():
for abspath in testdir.rglob('test_*.py'):
path = abspath.relative_to(testdir)
yield path
def all_test_modules_and_groups():
groups = set()
for testpath in all_test_modules():
group = testpath.parent
if group not in groups:
yield group
groups.add(group)
yield testpath
def test(calculators=tuple(), jobs=0, verbose=False,
stream='ignored', strict='ignored'):
"""Run the tests programmatically.
This is here for compatibility and perhaps convenience."""
if stream != 'ignored':
warnings.warn('Ignoring old "stream" keyword', FutureWarning)
if strict != 'ignored':
warnings.warn('Ignoring old "strict" keyword', FutureWarning)
args = ['test']
if verbose:
args += ['--verbose']
if calculators:
args += ['--calculators={}'.format(','.join(calculators))]
if jobs:
args += f'--jobs={jobs}'
main(args=args)
def have_module(module):
import importlib.util
return importlib.util.find_spec(module) is not None
MULTIPROCESSING_MAX_WORKERS = 32
MULTIPROCESSING_DISABLED = 0
MULTIPROCESSING_AUTO = -1
def choose_how_many_workers(jobs):
if jobs == MULTIPROCESSING_AUTO:
if have_module('xdist'):
jobs = min(cpu_count(), MULTIPROCESSING_MAX_WORKERS)
else:
jobs = MULTIPROCESSING_DISABLED
return jobs
help_calculators = """\
Calculator testing is currently work in progress. This
notice applies to the calculators abinit, cp2k, dftb, espresso,
lammpsrun, nwchem, octopus, and siesta. The goal of this work is to
provide a configuration in which tests are more reproducible.
Most calculators require datafiles such as pseudopotentials
which are available at
https://gitlab.com/ase/ase-datafiles
Please install this package using e.g.:
$ pip install --user --upgrade git+https://gitlab.com/ase/ase-datafiles.git
The ASE test suite needs to know the exact binaries for each
of the aforementioned programs. Currently these must be specified
in ~/.config/ase/ase.conf or another file if specified by
the ASE_CONFIG environment variable. Example configuration file:
[executables]
abinit = abinit
cp2k = cp2k_shell
dftb = dftb+
espresso = pw.x
lammpsrun = lmp
nwchem = /usr/bin/nwchem
octopus = octopus
siesta = /usr/local/bin/siesta
"""
class CLICommand:
"""Run ASE's test-suite.
Requires the pytest package. pytest-xdist is recommended
in addition as the tests will then run in parallel.
"""
@staticmethod
def add_arguments(parser):
parser.add_argument(
'-c', '--calculators', default='',
help='comma-separated list of calculators to test; '
'see --help-calculators')
parser.add_argument('--help-calculators', action='store_true',
help='show extended help about calculator tests '
'and exit')
parser.add_argument('--list', action='store_true',
help='print all tests and exit')
parser.add_argument('--list-calculators', action='store_true',
help='print all calculator names and exit')
parser.add_argument(
'-j', '--jobs', type=int, metavar='N',
default=MULTIPROCESSING_AUTO,
help='number of worker processes. If pytest-xdist is available,'
' defaults to all available processors up to a maximum of {}. '
'0 disables multiprocessing'
.format(MULTIPROCESSING_MAX_WORKERS))
parser.add_argument('-v', '--verbose', action='store_true',
help='write test outputs to stdout. '
'Mostly useful when inspecting a single test')
parser.add_argument('--strict', action='store_true',
help='convert warnings to errors. '
'This option currently has no effect')
parser.add_argument('--fast', action='store_true',
help='skip slow tests')
parser.add_argument('--coverage', action='store_true',
help='measure code coverage. '
'Requires pytest-cov')
parser.add_argument('--nogui', action='store_true',
help='do not run graphical tests')
parser.add_argument('tests', nargs='*',
help='specify particular test files '
'or directories')
parser.add_argument('--pytest', nargs=argparse.REMAINDER,
help='forward all remaining arguments to pytest. '
'See pytest --help')
@staticmethod
def run(args):
if args.help_calculators:
print(help_calculators)
sys.exit(0)
if args.list_calculators:
for name in calc_names:
print(name)
sys.exit(0)
if args.nogui:
os.environ.pop('DISPLAY')
pytest_args = []
def add_args(*args):
pytest_args.extend(args)
if args.list:
add_args('--collect-only')
jobs = choose_how_many_workers(args.jobs)
if jobs:
add_args(f'--numprocesses={jobs}')
if args.fast:
add_args('-m', 'not slow')
if args.coverage:
add_args('--cov=ase',
'--cov-config=.coveragerc',
# '--cov-report=term',
'--cov-report=html')
if args.tests:
for testname in args.tests:
add_args(testname)
if args.calculators:
add_args(f'--calculators={args.calculators}')
if args.verbose:
add_args('--capture=no')
if args.pytest:
add_args(*args.pytest)
print('About to run pytest with these parameters:')
for line in pytest_args:
print(' ' + line)
if not have_module('pytest'):
raise CLIError('Cannot import pytest; please install pytest '
'to run tests')
# We run pytest through Popen rather than pytest.main().
#
# This is because some ASE modules were already imported and
# would interfere with code coverage measurement.
# (Flush so we don't get our stream mixed with the pytest output)
sys.stdout.flush()
proc = Popen([sys.executable, '-m', 'pytest'] + pytest_args,
cwd=str(testdir))
exitcode = proc.wait()
sys.exit(exitcode)
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