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# Maintainer: realasking <realasking@outlook.com>
# HTML documentation
_BUILD_DOC=0
# Copy 'examples' to /usr/share/examples/lammps
_INSTALL_EXAMPLES=1
_pkgname=lammps
pkgname=${_pkgname}-ryzen-opencl
pkgver=r30482.1b8641685a
pkgrel=1
pkgdesc="lammps with opencl support ONLY for ryzen cpu and amd gpu, modified from pyskets's lammps package"
url="https://lammps.sandia.gov/"
arch=('x86_64')
license=('GPL')
depends=('fftw' 'openmpi' 'opencl-amd' 'voro++' 'env-modules')
makedepends=('cmake>=3.1')
conflicts=('lammps')
provides=('lammps')
source=('git+https://github.com/lammps/lammps.git')
sha512sums=('SKIP')
# process the build settings from above
if (( $_BUILD_DOC )); then
makedepends+=('python-sphinx')
fi
pkgver() {
cd "${_pkgname}"
printf "r%s.%s" "$(git rev-list --count HEAD)" "$(git rev-parse --short HEAD)"
}
prepare() {
mkdir -p ${srcdir}/${_pkgname}_cpu/build
mkdir -p ${srcdir}/${_pkgname}_gpu/build
}
build() {
cd ${srcdir}/${_pkgname}_cpu/build
cmake ../../${_pkgname}/cmake \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX="/opt/lammps/cpu" \
-DPKG_CORESHELL=ON \
-DPKG_DIPOLE=ON \
-DPKG_GRANULAR=ON \
-DPKG_MOLECULE=ON \
-DPKG_PERI=ON \
-DPKG_MC=ON \
-DPKG_MISC=ON \
-DPKG_GPU=OFF \
-DPKG_USER-MEAMC=ON \
-DPKG_USER-REAXC=ON \
-DPKG_REPLICA=ON \
-DPKG_KSPACE=ON \
-DPKG_POEMS=ON \
-DPKG_MANYBODY=ON \
-DPKG_USER-ATC=ON \
-DPKG_USER-AWPMD=ON \
-DPKG_USER-DIFFRACTION=ON \
-DPKG_VORONOI=ON -DDOWNLOAD_VORO=OFF \
-DPKG_USER-FEP=ON \
-DPKG_USER-MOLFILE=ON \
-DPKG_USER-PHONON=ON \
-DPKG_USER-VTK=OFF \
-DPKG_KOKKOS=OFF \
-DPKG_KIM=OFF \
-DPKG_LATTE=OFF \
-DDOWNLOAD_KIM=OFF \
-DBUILD_OMP=OFF \
-DPKG_OPT=ON \
-DPKG_USER-OMP=OFF \
-DBUILD_LIB=ON \
-DBUILD_EXE=ON \
-DBUILD_SHARED_LIBS=ON \
-DPKG_PYTHON=ON \
-DCMAKE_C_COMPILER=mpicc \
-DCMAKE_CXX_COMPILER=mpicxx \
-DCMAKE_Fortran_COMPILER=mpif90 \
-DFFT=FFTW3 \
-DCMAKE_CXX_FLAGS="-O3" \
"${_feature_args[@]}" #\
make -j8
cd ${srcdir}/${_pkgname}_gpu/build
cmake ../../${_pkgname}/cmake \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX="/opt/lammps/gpu" \
-DPKG_CORESHELL=ON \
-DPKG_DIPOLE=ON \
-DPKG_GRANULAR=ON \
-DPKG_MOLECULE=ON \
-DPKG_PERI=ON \
-DPKG_MC=ON \
-DPKG_MISC=ON \
-DPKG_USER-MEAMC=ON \
-DPKG_USER-REAXC=ON \
-DPKG_REPLICA=ON \
-DPKG_KSPACE=ON \
-DPKG_POEMS=ON \
-DPKG_MANYBODY=ON \
-DPKG_USER-ATC=ON \
-DPKG_USER-AWPMD=ON \
-DPKG_USER-DIFFRACTION=ON \
-DPKG_VORONOI=ON -DDOWNLOAD_VORO=OFF \
-DPKG_USER-FEP=ON \
-DPKG_USER-MOLFILE=ON \
-DPKG_USER-PHONON=ON \
-DPKG_USER-VTK=OFF \
-DPKG_KOKKOS=OFF \
-DPKG_KIM=OFF \
-DPKG_LATTE=OFF \
-DDOWNLOAD_KIM=OFF \
-DBUILD_OMP=OFF \
-DPKG_OPT=ON \
-DPKG_USER-OMP=OFF \
-DBUILD_LIB=ON \
-DBUILD_EXE=ON \
-DBUILD_SHARED_LIBS=ON \
-DPKG_PYTHON=ON \
-DCMAKE_C_COMPILER=mpicc \
-DCMAKE_CXX_COMPILER=mpicxx \
-DCMAKE_Fortran_COMPILER=mpif90 \
-DFFT=FFTW3 \
-DPKG_GPU=on -DGPU_API=OPENCL -DGPU_PREC=single \
-DCMAKE_CXX_FLAGS="-O3" \
"${_feature_args[@]}" #\
make -j8
if (( $_BUILD_DOC )) ; then
# Generate ReStructuredText from Text files
mkdir -p rst
for file in ../../${_pkgname}/doc/src/*.txt
do
tmp=${file%.*} # Strips the '.txt' extension
fname=${tmp##*/} # Strips the path prefixing the file-name
../../${_pkgname}/doc/utils/converters/lammpsdoc/txt2rst.py ${file} > "rst/${fname}.rst"
done
# Generate HTML from ReStructuredText files
mkdir -p html
cp -r ../../${_pkgname}/doc/src/* rst/
sphinx-build -b html -c "../../${_pkgname}/doc/utils/sphinx-config" -d "doctrees" "rst" html
fi
}
package() {
cd ${srcdir}
install -Dm644 ../lammps_cpu_mod ${pkgdir}/etc/modules/modulefiles/lammps_Ryzen5
install -Dm644 ../lammps_gpu_single_mod ${pkgdir}/etc/modules/modulefiles/lammps_OpenCL_single
#install -Dm755 ../pos2lmp.awk ${pkgdir}/opt/lammps/cpu/bin/pos2lmp.awk
#install -Dm755 ../pos2lmp.awk ${pkgdir}/opt/lammps/gpu/bin/pos2lmp.awk
cd ${srcdir}/${_pkgname}_cpu/build
#cd ${_pkgname}_cpu/build
make DESTDIR=${pkgdir} install
cd ${srcdir}/${_pkgname}_gpu/build
#cd ${_pkgname}_gpu/build
make DESTDIR=${pkgdir} install
if (( $_BUILD_DOC )) ; then
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html" "html/"*.html
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html" "html/"*.js
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_images" "html/_images/"*
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static" "html/_static/"*.png
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static" "html/_static/"*.js
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/css" "html/_static/css/"*.css
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/fonts" "html/_static/fonts/"*
install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/js" "html/_static/js/"*.js
fi
if (( $_INSTALL_EXAMPLES )) ; then
mkdir -p "${pkgdir}/usr/share/examples/lammps"
cp -r "../../${_pkgname}/examples/"* "${pkgdir}/usr/share/examples/lammps/"
find "${pkgdir}/usr/share/examples/lammps/" -type f -exec chmod 644 '{}' +
fi
install -Dm644 "../../${_pkgname}/tools/vim/lammps.vim" "${pkgdir}/usr/share/vim/vimfiles/syntax/lammps.vim"
install -Dm644 "../../${_pkgname}/tools/vim/filetype.vim" "${pkgdir}/usr/share/vim/vimfiles/ftdetect/lammps.vim"
}
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