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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2019- 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.
# Note that this file is heavily influenced by
# https://github.com/pybind/pybind11/blob/master/tests/CMakeLists.txt
# (Future editors would be advised to return to this source for inspiration.)
# The above copyright notice can be considered to apply to differences between
# the current file and the file at
# https://github.com/pybind/pybind11/blob/a3f4a0e8ab38f6b67174a162a5f0324e900a9c6b/tests/CMakeLists.txt
# Copyright (c) 2015 Wenzel Jakob <wenzel@inf.ethz.ch>
set(GMXPY_TEST_FILES
test_commandline.py
test_exceptions.py
test_mdrun.py
test_operation.py
)
# Make sure pytest is found or produce a fatal error
if(NOT GMXAPI_PYTEST_FOUND)
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import pytest; print(pytest.__version__)"
RESULT_VARIABLE pytest_not_found OUTPUT_VARIABLE pytest_version ERROR_QUIET)
if(pytest_not_found)
message(FATAL_ERROR "Running the tests requires pytest. Please install it manually"
" (try: ${PYTHON_EXECUTABLE} -m pip install pytest)")
elseif(pytest_version VERSION_LESS 3.0)
message(FATAL_ERROR "Running the tests requires pytest >= 3.0. Found: ${pytest_version}"
"Please update it (try: ${PYTHON_EXECUTABLE} -m pip install -U pytest)")
endif()
set(GMXAPI_PYTEST_FOUND TRUE CACHE INTERNAL "Suppress checking for Python pytest module.")
endif()
add_custom_target(gmxapi_pytest
COMMAND ${PYTHON_EXECUTABLE} -m pytest
-rA -l --log-cli-level ERROR ${CMAKE_CURRENT_SOURCE_DIR}
DEPENDS _gmxapi
WORKING_DIRECTORY ${GMXAPI_PYTHON_STAGING_DIR})
# The current test fixtures require the `gmx` tool-wrapper executable.
add_dependencies(gmxapi_pytest gmx)
add_dependencies(check gmxapi_pytest)
if(MPIEXEC_EXECUTABLE)
if(NOT GMXAPI_MPI4PY_FOUND)
if (MPI_C_COMPILER)
set(_mpicc "MPICC=${MPI_C_COMPILER} ")
endif ()
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import mpi4py; print(mpi4py.__version__)"
RESULT_VARIABLE mpi4py_not_found OUTPUT_VARIABLE mpi4py_version ERROR_QUIET)
if(mpi4py_not_found)
message(STATUS "Running the MPI-enable tests requires mpi4py. Please install it manually. "
"(Try: `${_mpicc}${PYTHON_EXECUTABLE} -m pip install mpi4py`, "
"then clear the GMXAPI_MPI4PY_FOUND cache variable "
"or remove the CMakeCache.txt, and configure again.)")
elseif(mpi4py_version VERSION_LESS 3.0.3)
message(STATUS "Running the MPI-enabled tests requires mpi4py >= 3.0.3. Found: ${mpi4py_version}"
"Please update it (try: ${_mpicc}${PYTHON_EXECUTABLE} -m pip install -U mpi4py)")
endif()
unset(_mpicc)
set(GMXAPI_MPI4PY_FOUND TRUE CACHE INTERNAL "Suppress checking for Python mpi4py module.")
endif()
# In case this output becomes too noisy or confusing, Note:
# For Multiple Instruction Multiple Data Model for OpenMPI mpirun, we can
# make the non-root rank less noisy by providing different argv after a colon (`:`)
# (https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php)
add_custom_target(gmxapi_pytest_mpi
COMMAND ${MPIEXEC_EXECUTABLE} -n 4
${PYTHON_EXECUTABLE} -m mpi4py -m pytest -x -rA -l --log-cli-level ERROR
${CMAKE_CURRENT_SOURCE_DIR}
DEPENDS _gmxapi
WORKING_DIRECTORY ${GMXAPI_PYTHON_STAGING_DIR})
# The current test fixtures require the `gmx` tool-wrapper executable.
add_dependencies(gmxapi_pytest_mpi gmx)
add_dependencies(check gmxapi_pytest_mpi)
endif()
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