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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2022- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# GROMACS is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
# GROMACS is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with GROMACS; if not, see
# https://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# If you want to redistribute modifications to GROMACS, please
# consider that scientific software is very special. Version
# control is crucial - bugs must be traceable. We will be happy to
# consider code for inclusion in the official distribution, but
# derived work must not be called official GROMACS. Details are found
# in the README & COPYING files - if they are missing, get the
# official version at https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.
"""Test feature checking API and optional feature handling."""
from packaging.version import parse
try:
from importlib.metadata import version, PackageNotFoundError
except ImportError:
from importlib_metadata import version, PackageNotFoundError
import pytest
import gmxapi
import gmxapi._gmxapi as core
from gmxapi.utility import config
@pytest.mark.usefixtures("cleandir")
def test_feature_check():
"""Check the query features of the binary extension module."""
assert hasattr(core, "has_feature")
try:
gmxpy_version = parse(version("gmxapi"))
except PackageNotFoundError:
# If the package distribution has not been built (such as when it has
# merely been copied to a staging area, as in GROMACS builds through
# at least 2022), the Python package metadata will not be available,
# but through at least gmxapi 0.4, the `__version__` module attribute
# is hard coded in the source files.
gmxpy_version = parse(gmxapi.__version__)
if gmxpy_version >= parse("0.4.0a3"):
assert hasattr(core, "library_has_feature")
assert "gmxapi_level" in config()
assert parse(config()["gmxapi_level"]) >= parse("0.2")
assert core.has_feature("create_context")
assert not core.has_feature("spam")
@pytest.mark.skipif(
not core.has_feature("mpi_bindings"),
reason="Requires MPI bindings through mpi4py at package build time.",
)
@pytest.mark.withmpi_only
@pytest.mark.usefixtures("cleandir")
def test_mpi_bindings():
from mpi4py import MPI
rank_number = MPI.COMM_WORLD.Get_rank()
comm_size = MPI.COMM_WORLD.Get_size()
gmxapi_rank, gmxapi_size = core.mpi_report(MPI.COMM_WORLD)
assert (gmxapi_rank, gmxapi_size) == (rank_number, comm_size)
@pytest.mark.skipif(
not core.has_feature("mpi_bindings"),
reason="Requires MPI bindings through mpi4py at package build time.",
)
@pytest.mark.withmpi_only
@pytest.mark.usefixtures("cleandir")
def test_mpi_sharing():
from mpi4py import MPI
rank_number = MPI.COMM_WORLD.Get_rank()
# For non-MPI GROMACS, only offer a communicator of size 1.
# We may be able to make resource allocation decisions based on larger
# communicators in the future, but until then we should reject the
# potentially wasteful resource assignment.
color = 0
if gmxapi.utility.config()["gmx_mpi_type"] != "library":
if rank_number > 0:
color = MPI.UNDEFINED
sub_communicator = MPI.COMM_WORLD.Split(color, rank_number)
if sub_communicator != MPI.COMM_NULL:
try:
api_context = core.create_context(sub_communicator)
del api_context
finally:
sub_communicator.Free()
# All GROMACS builds should be able to handle an ensemble of simulations
# on disjoint sub-communicators of size 1.
sub_communicator = MPI.COMM_WORLD.Split(rank_number, rank_number)
if sub_communicator != MPI.COMM_NULL:
try:
api_context = core.create_context(sub_communicator)
del api_context
finally:
sub_communicator.Free()
# For MPI GROMACS, check that we can accept communicators of size > 1.
if gmxapi.utility.config()["gmx_mpi_type"] == "library":
ensemble_size = 2
if rank_number < ensemble_size:
color = 0
else:
color = MPI.UNDEFINED
sub_communicator = MPI.COMM_WORLD.Split(color, rank_number)
if sub_communicator != MPI.COMM_NULL:
try:
api_context = core.create_context(sub_communicator)
del api_context
finally:
sub_communicator.Free()
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