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#!/usr/bin/make -f
#
# build script for GROMACS
PACKAGE := gromacs
include /usr/share/dpkg/architecture.mk
DEB_DISTRO ?= $(shell lsb_release -si)
DEB_VERSION ?= $(shell dpkg-parsechangelog -S version)
# add hardening flags, using dpkg-buildflags
export DEB_BUILD_MAINT_OPTIONS = hardening=+all
DPKG_EXPORT_BUILDFLAGS = 1
include /usr/share/dpkg/buildflags.mk
#653916 and http://www.cmake.org/Bug/view.php?id=12928 and https://gitlab.kitware.com/cmake/cmake/-/issues/12928
CFLAGS += $(CPPFLAGS)
CXXFLAGS += $(CPPFLAGS)
# DEB_BUILD_OPTIONS boilerplate.
ifneq (,$(findstring debug,$(DEB_BUILD_OPTIONS)))
CFLAGS += -g -Wall
endif
ifneq (,$(findstring noopt,$(DEB_BUILD_OPTIONS)))
CFLAGS += -O0
endif
ifneq (,$(filter parallel=%,$(DEB_BUILD_OPTIONS)))
NUMJOBS = $(patsubst parallel=%,%,$(filter parallel=%,$(DEB_BUILD_OPTIONS)))
MAKE += -j$(NUMJOBS)
endif
# General configuration options used for all builds.
COMMON_CONFIG_PARAMS = \
$(CURDIR) \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DCMAKE_RULE_MESSAGES=OFF \
-DCMAKE_INSTALL_PREFIX="/usr" \
-DCMAKE_EXE_LINKER_FLAGS="$(LDFLAGS)" \
-DCMAKE_SKIP_RPATH=ON \
-DGMX_EXTERNAL_ZLIB=ON \
-DGMX_USE_MUPARSER=EXTERNAL \
-DGMX_VERSION_STRING_OF_FORK="$(DEB_DISTRO)-$(DEB_VERSION)" \
-DGMX_GIT_VERSION_INFO=OFF \
-DGMX_HWLOC=ON
# Specific options for the MPI-enabled builds.
MPI_CONFIG_PARAMS = \
-DGMX_MPI=ON \
-DMPIEXEC="/usr/bin/mpiexec"
# For compatibility reasons, disable SIMD CPU optimizations EXCEPT
# for SSE4.1 on amd64, and NEON on arm64.
# For local compilations, set DEB_BUILD_OPTIONS=cpuopt for automatic
# detection of the best available option.
# See https://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html#intra-core-parallelization
# and https://manual.gromacs.org/documentation/current/install-guide/index.html#gmx-simd-support
ifeq (,$(findstring cpuopt,$(DEB_BUILD_OPTIONS)))
ifeq ($(DEB_HOST_ARCH), amd64)
COMMON_CONFIG_PARAMS += -DGMX_SIMD=SSE4.1
else ifeq ($(DEB_HOST_ARCH), arm64)
COMMON_CONFIG_PARAMS += -DGMX_SIMD=ARM_NEON_ASIMD
else
COMMON_CONFIG_PARAMS += -DGMX_SIMD=None
endif
endif
# Include "gpu" in DEB_BUILD_OPTIONS to build GPU-accelerated binaries as well.
# This build option is not always well tested, please send comments.
# You must have the packages "nvidia-cuda-toolkit" and "nvidia-cuda-dev"
# installed. Those are not official build dependencies to keep the package in
# Debian main!
#
# If you use this option, it is strongly recommended that you also set
# DEB_BUILD_OPTIONS=cpuopt, assuming you are compiling and running on the same
# machine.
#
# Further details at
# https://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html#running-mdrun-with-gpus
GPU_CONFIG_PARAMS =
ifneq (,$(findstring gpu,$(DEB_BUILD_OPTIONS)))
GPU_CONFIG_PARAMS += -DGMX_GPU=ON
endif
# Improve display of build-time tests.
export GTEST_COLOR=no
export CTEST_OUTPUT_ON_FAILURE=1
#######################################################################
build: build-arch build-indep
build-arch: configure-stamp build-basic build-mpi
build-indep: build-manual
configure: configure-stamp
configure-stamp:
dh_testdir
(mkdir -p build/basic; cd build/basic; cmake \
$(COMMON_CONFIG_PARAMS) $(GPU_CONFIG_PARAMS) -DGMX_MPI=OFF -DGMX_INSTALL_LEGACY_API=ON)
(mkdir -p build/basic-dp; cd build/basic-dp; cmake \
$(COMMON_CONFIG_PARAMS) -DGMX_MPI=OFF -DGMX_DOUBLE=ON)
(mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
$(COMMON_CONFIG_PARAMS) $(MPI_CONFIG_PARAMS) $(GPU_CONFIG_PARAMS) -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON)
(mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
$(COMMON_CONFIG_PARAMS) $(MPI_CONFIG_PARAMS) -DGMX_DOUBLE=ON)
touch $@
# Standard builds, in single and double precision.
build-basic: configure-stamp
dh_testdir
$(MAKE) -C build/basic
$(MAKE) -C build/basic-dp
ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS)))
$(MAKE) -C build/basic tests
(cd build/basic; LD_LIBRARY_PATH=$(CURDIR)/build/basic/lib ctest -V)
$(MAKE) -C build/basic-dp tests
(cd build/basic-dp; LD_LIBRARY_PATH=$(CURDIR)/build/basic-dp/lib ctest -V)
endif
touch $@
# MPI-enabled builds. Separated from the build-basic target mostly for ease of testing.
build-mpi: configure-stamp
dh_testdir
LD_LIBRARY_PATH=$(CURDIR)/build/mpi/lib $(MAKE) -C build/mpi
$(MAKE) -C build/mpi-dp
# Testing the single precision build only is sufficient to exercise the MPI-specific tests.
ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS)))
# oversubscribe: https://bugs.debian.org/850229#51 (OMPI_... for OpenMPI <=4,
# PRTE_... for OpenMPI >=5)
# Applicable only to OpenMPI, but no-ops on MPICH architectures
LD_LIBRARY_PATH=$(CURDIR)/build/mpi/lib $(MAKE) -C build/mpi tests
(cd build/mpi ; LD_LIBRARY_PATH=$(CURDIR)/build/mpi/lib \
OMPI_MCA_rmaps_base_oversubscribe=1 \
PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe \
ctest -V)
endif
touch $@
# Documentation.
build-manual:
ifeq (,$(filter nodoc,$(DEB_BUILD_OPTIONS)))
dh_testdir
# Build speedy, stripped-down version just for documentation generation.
# Derived from (former) admin/build-docs.sh
(mkdir -p build/documentation ; cd build/documentation; \
LD_LIBRARY_PATH=$(CURDIR)/build/documentation/lib cmake $(CURDIR) \
-DCMAKE_BUILD_TYPE=Debug -DGMX_OPENMP=OFF -DGMX_SIMD=None -DGMXAPI=ON \
-DGMX_PYTHON_PACKAGE=ON -DGMX_GPU=OFF -DCMAKE_VERBOSE_MAKEFILE=ON \
-DCMAKE_RULE_MESSAGES=OFF -DGMX_BUILD_MANUAL=ON -DGMX_BUILD_HELP=ON \
-DGMX_VERSION_STRING_OF_FORK="$(DEB_DISTRO)-$(DEB_VERSION)")
# Generate PDF
$(MAKE) manual -C build/documentation
# Generate man pages
$(MAKE) man -C build/documentation
# Generate HTML
$(MAKE) webpage -C build/documentation
endif
touch $@
# Rules in this target largely handle the executable and library packages and arch-indep data (but not documentation).
install: build-arch
dh_testdir
dh_testroot
dh_prep
dh_installdirs
$(MAKE) -C build/mpi install DESTDIR=$(CURDIR)/debian/tmp
$(MAKE) -C build/mpi-dp install DESTDIR=$(CURDIR)/debian/tmp
$(MAKE) -C build/basic install DESTDIR=$(CURDIR)/debian/tmp
$(MAKE) -C build/basic-dp install DESTDIR=$(CURDIR)/debian/tmp
# workaround for OpenMPI 5.x RPATH bug, #1085509
chrpath -d $(CURDIR)/debian/tmp/usr/bin/gmx_mpi $(CURDIR)/debian/tmp/usr/bin/gmx_mpi_d
chrpath -d $(CURDIR)/debian/tmp/usr/lib/*/libgromacs_mpi*.so.*
# concatenate bash completions into a single file; not just "cat * >" because they don't end in newlines
perl -lne 'print' $(CURDIR)/debian/tmp/usr/bin/gmx-completion.bash \
$(CURDIR)/debian/tmp/usr/bin/gmx-completion-*.bash > \
$(CURDIR)/debian/tmp/usr/bin/gmx-completion-concat
# rename a pair of Perl scripts to drop the .pl extension (Policy 10.4)
mv $(CURDIR)/debian/tmp/usr/bin/demux.pl $(CURDIR)/debian/tmp/usr/bin/demux
mv $(CURDIR)/debian/tmp/usr/bin/xplor2gmx.pl $(CURDIR)/debian/tmp/usr/bin/xplor2gmx
dh_install -a
dh_installdocs -a
dh_installchangelogs -a
dh_installman -a
dh_bash-completion -a
dh_lintian -a
dh_link -a
binary-indep: build-arch build-indep install
dh_testdir -i
dh_testroot -i
dh_installdirs -i
dh_install -i
dh_installdocs -i
dh_installchangelogs -i
dh_installman -i
# dh_doxygen expects a different location of index.html, so perform its function manually.
-find $(CURDIR)/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/ -type f -a \( -name '*.md5' -o -name '*.map' \) -delete
rdfind -outputname /dev/null -makesymlinks true $(CURDIR)/debian/gromacs-data/usr/share/doc/
symlinks -r -s -c $(CURDIR)/debian/gromacs-data/usr/share/doc/
dh_bash-completion -i
dh_lintian -i
dh_link -i
dh_strip_nondeterminism -i
dh_compress -i -X.pdf
dh_fixperms -i
dh_missing -i
dh_installdeb -i
dh_gencontrol -i
dh_md5sums -i
dh_builddeb -i
binary-arch: build-arch install
dh_testdir -a
dh_testroot -a
dh_installchangelogs -a
dh_installdocs -a
dh_strip_nondeterminism -a
dh_compress -a
dh_fixperms -a
dh_missing -a
dh_strip -A
dh_makeshlibs -a
dh_shlibdeps -plibgromacs10 -L libgromacs10 -l debian/libgromacs10/usr/lib
dh_shlibdeps -plibnblib-gmx0 -L libnblib-gmx0 -l debian/libnblib-gmx0/usr/lib:debian/libgromacs10/usr/lib
dh_shlibdeps -pgromacs -L libgromacs10 -l debian/libgromacs10/usr/lib:debian/gromacs/usr/lib
dh_installdeb -a
dh_gencontrol -a
dh_md5sums -a
dh_builddeb -a
binary: binary-indep binary-arch
clean:
dh_testdir
dh_testroot
dh_clean build-basic build-mpi build-manual build/
py3clean admin docs
.PHONY: binary binary-arch binary-indep build clean install
|
