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|
#!/usr/bin/make -f
# -*- makefile -*-
#export DH_VERBOSE=1
DEB_HOST_ARCH_BITS ?= $(shell dpkg-architecture -qDEB_HOST_ARCH_BITS)
DEB_HOST_ARCH ?= $(shell dpkg-architecture -qDEB_HOST_ARCH)
DEB_HOST_MULTIARCH ?= $(shell dpkg-architecture -qDEB_HOST_MULTIARCH)
include /usr/share/mpi-default-dev/debian_defaults
empty :=
space := $(empty)$(empty)
ifneq (,$(findstring $(space)$(DEB_HOST_ARCH)$(space), $(space)$(OPENMPI_AVAILABLE_ARCHITECTURES)$(space)))
MPI_SUPPORTED = openmpi
endif
ifneq (,$(findstring $(space)$(DEB_HOST_ARCH)$(space), $(space)$(MPICH_AVAILABLE_ARCHITECTURES)$(space)))
MPI_SUPPORTED += mpich
endif
ifneq (,$(filter checkall,$(DEB_BUILD_OPTIONS)))
export RUN_ALL_TESTS ="yes"
endif
include /usr/share/mpi-default-dev/debian_defaults
ifneq (,$(filter parallel=%,$(DEB_BUILD_OPTIONS)))
NUMJOBS = $(patsubst parallel=%,%,$(filter parallel=%,$(DEB_BUILD_OPTIONS)))
else
NUMJOBS = 1
endif
# generic debian package builds don't use chip-specific optimisations
# e.g. don't use i786 instructions in the i386 build
export USE_HWOPT=n
ifeq ($(DEB_HOST_ARCH_BITS),64)
export NWCHEM_TARGET=LINUX64
export USE_64TO32="yes"
else
export NWCHEM_TARGET=LINUX
endif
export BLAS_SIZE=4
export BLAS_LIB="-lblas"
export LAPACK_LIB="-llapack"
export USE_SCALAPACK="yes"
export SCALAPACK_SIZE=4
export NWCHEM_MODULES="pnnl"
export NWCHEM_LONG_PATHS="y"
export PYTHONVERSION=$(shell py3versions -dv)
export PYTHONHOME=$(shell python3-config --prefix)
export LARGE_FILES=TRUE
export FC=gfortran
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export MPI_LIB=/usr/lib
LIBMPI_MPICH="$(shell for w in `mpifort.mpich -show`; do if [ "x$${w%$${w#??}}" = "x-L" -o "x$${w%$${w#??}}" = "x-l" ]; then echo -n "$$w "; fi; done)"
ifneq (,$(findstring $(space)$(DEB_HOST_ARCH)$(space), $(space)$(OPENMPI_AVAILABLE_ARCHITECTURES)$(space)))
LIBMPI_OPENMPI="$(shell pkg-config ompi-fort --libs)"
endif
ifneq (,$(filter ccsdtq,$(DEB_BUILD_OPTIONS)))
export CCSDTQ="yes"
endif
ifneq (,$(filter ccsdtlr,$(DEB_BUILD_OPTIONS)))
export CCSDTLR="yes"
endif
export MRCC_METHODS=y
export IPCCSD=y
export EACCSD=y
export HAS_BLAS="yes"
export BLASOPT=-lblas -llapack
export ARMCI_NETWORK=SOCKETS
export USE_ARUR="yes"
%:
dh $@ --with python3
execute_before_dh_auto_configure:
rm -rf $(CURDIR)/pristine-src $(CURDIR)/build-mpich $(CURDIR)/build-openmpi
tmpdir=`mktemp -d`; \
cp -ra $(CURDIR)/* $${tmpdir}; \
cp debian/dftd3/dftd3.tgz $${tmpdir}/src/nwpw/nwpwlib/nwpwxc; \
mv $$tmpdir $(CURDIR)/pristine-src
cp -ra pristine-src build-mpich
ifneq (,$(findstring $(space)$(DEB_HOST_ARCH)$(space), $(space)$(OPENMPI_AVAILABLE_ARCHITECTURES)$(space)))
cp -ra pristine-src build-openmpi
endif
override_dh_auto_build-arch:
set -e; \
for mpi_flavor in $(MPI_SUPPORTED); do \
if [ "x$${mpi_flavor}" = "xmpich" ]; then \
export LIBMPI=$"$(LIBMPI_MPICH)$"; \
export LDFLAGS="$${LDFLAGS} -pthread"; \
else \
export LIBMPI=$"$(LIBMPI_OPENMPI)$"; \
fi; \
echo "building nwchem against $${mpi_flavor}"; \
echo "using LIBMPI=$${LIBMPI}"; \
export NWCHEM_TOP=$(CURDIR)/build-$${mpi_flavor}; \
export MPICC=mpicc.$${mpi_flavor}; \
export MPICXX=mpicxx.$${mpi_flavor}; \
export MPIF77=mpif77.$${mpi_flavor}; \
export MPIFC=mpifort.$${mpi_flavor}; \
export MPIF90=mpif90.$${mpi_flavor}; \
export MPI_INCLUDE=/usr/include/$(DEB_HOST_MULTIARCH)/$${mpi_flavor}; \
export MPIRUN_PATH=/usr/bin/mpirun.$${mpi_flavor}; \
export SCALAPACK=-lscalapack-$${mpi_flavor}; \
export BLACS=-lscalapack-$${mpi_flavor}; \
export EXTERNAL_GA_PATH=/usr/lib/$(DEB_HOST_MULTIARCH)/ga/$${mpi_flavor}; \
export GA_INCLUDE_PATH=/usr; \
export LIBDIR=$${NWCHEM_TOP}/lib/$(NWCHEM_TARGET); \
mkdir -p $${NWCHEM_TOP}/bin/$${NWCHEM_TARGET}; \
(cd $${NWCHEM_TOP}/src && NWCHEM_TOP=$${NWCHEM_TOP} make -j $(NUMJOBS) nwchem_config); \
if [ "x$(DEB_HOST_ARCH_BITS)" = "x64" ]; then \
(cd $${NWCHEM_TOP}/src && make -j $(NUMJOBS) 64_to_32) ; \
find $${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \
find $${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \
fi; \
(cd $${NWCHEM_TOP}/src && make -j $(NUMJOBS)); \
(cd $${NWCHEM_TOP}/src/util && make -j $(NUMJOBS)); \
(cd $${NWCHEM_TOP}/src && make -j $(NUMJOBS) link); \
if [ "x$(DEB_HOST_ARCH_BITS)" = "x64" ]; then \
(cd $${NWCHEM_TOP}/src && make -j $(NUMJOBS) 32_to_64); \
fi; \
cp $${NWCHEM_TOP}/bin/$(NWCHEM_TARGET)/nwchem $${NWCHEM_TOP}/bin/$(NWCHEM_TARGET)/nwchem.$${mpi_flavor}; \
done
override_dh_auto_clean:
rm -rf $(CURDIR)/pristine-src $(CURDIR)/build-mpich $(CURDIR)/build-openmpi
dh_testdir
-(cd $(CURDIR)/src && make -j $(NUMJOBS) realclean)
-(cd $(CURDIR)/doc && make -j $(NUMJOBS) realclean)
rm -rf $(CURDIR)/bin $(CURDIR)/lib $(CURDIR)/src/tools/lib
rm -rf $(CURDIR)/QA/scratchdir $(CURDIR)/QA/testoutputs
rm -f src/util/util_version.F src/stubs.F src/util/util_module_avail.F src/util/util_nwchem_version.F
find $(CURDIR) -name "*.stamp" | xargs rm -f
dh_auto_clean
rm -f src/config/NWCHEM_CONFIG src/config/nwchem_config.h
override_dh_auto_test:
dh_testdir
-for mpi_flavor in $(MPI_SUPPORTED); do \
export NWCHEM_TOP=$(CURDIR)/build-$${mpi_flavor}; \
export NWCHEM_BASIS_LIBRARY=$${NWCHEM_TOP}/src/basis/libraries/; \
export NWCHEM_NWPW_LIBRARY=$${NWCHEM_TOP}/src/nwpw/libraryps/; \
export RUNTESTS=$${NWCHEM_TOP}/QA/runtests.mpi.unix; \
export NWCHEM_EXECUTABLE=$${NWCHEM_TOP}/bin/$(NWCHEM_TARGET)/nwchem}; \
(cd $(CURDIR)/build-$${mpi_flavor}/QA && if [ "$(RUN_ALL_TESTS)" = "yes" ]; then \
../debian/testsuite all; \
else \
../debian/testsuite; \
fi); \
done
execute_after_dh_link:
dh_link -pnwchem-$(ARCH_DEFAULT_MPI_IMPL) usr/bin/nwchem.$(ARCH_DEFAULT_MPI_IMPL) usr/bin/nwchem
dh_link -pnwchem-openmpi usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.openmpi.1.gz
dh_link -pnwchem-mpich usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.mpich.1.gz
override_dh_gencontrol:
ifneq (,$(findstring $(space)$(DEB_HOST_ARCH)$(space), $(space)$(OPENMPI_AVAILABLE_ARCHITECTURES)$(space)))
dh_gencontrol -- -Vnwchem:Depends="nwchem-$(ARCH_DEFAULT_MPI_IMPL) | nwchem-mpich | nwchem-openmpi"
else
dh_gencontrol -- -Vnwchem:Depends="nwchem-$(ARCH_DEFAULT_MPI_IMPL) | nwchem-mpich"
endif
|
