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# Maintainer: fromtheeast710 <theeast710@proton.me>
# Contributor: physkets <physkets // at // tutanota dot com>
# Contributor: xpt <user.xpt@gmail.com>
### BUILD OPTIONS
# Set these variables to '1' to enable them
# Doing so will add the requisite build commands,
# as well as add the needed dependencies
# HTML documentation
_BUILD_DOC=0
# Copy 'examples' to /usr/share/examples/lammps
_INSTALL_EXAMPLES=0
# Use Intel compilers
_ENABLE_INTEL_COMPILER=0
# USER-INTEL package
_ENABLE_INTEL=0
# USER-OMP package
_ENABLE_OMP=0
# KIM package
_ENABLE_KIM=0
pkgname=lammps
pkgver=20230802
_pkgver="2Aug2023"
#_pkgver=$(date -d ${pkgver} +%-d%b%Y)
pkgrel=1
pkgdesc="Large-scale Atomic/Molecular Massively Parallel Simulator"
url="https://lammps.sandia.gov/"
arch=('x86_64')
license=('GPL')
depends=('fftw' 'openmpi')
makedepends=('cmake')
source=("${pkgname}-${_pkgver}.tar.gz::https://github.com/${pkgname}/${pkgname}/archive/stable_${_pkgver}.tar.gz")
sha512sums=('dab76fdfbeb7dd0069de6c4474e2e97fc423afdd8b407915c9ad9f8e6016a24cfbf981b315f7908e5a7768c50b030b5498c161ba26d507b2cfeff5333b81455a')
# process the build settings from above
if (( $_ENABLE_INTEL_COMPILER )); then
depends+=('intel-mkl')
optdepends=('intel-parallel-studio-xe')
_feature_args+=('-DCMAKE_C_COMPILER=icc')
_feature_args+=('-DCMAKE_C_FLAGS=-xHost -O3 -no-prec-div -qoverride-limits -qopt-zmm-usage=high')
_feature_args+=('-DCMAKE_CXX_COMPILER=icpc')
_feature_args+=('-DCMAKE_CXX_FLAGS=-no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -O3 -std=c++11 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG')
_feature_args+=('-DCMAKE_Fortran_COMPILER=ifort')
_feature_args+=('-DMPI_C_COMPILER=mpiicc')
_feature_args+=('-DMPI_CXX_COMPILER=mpiicpc')
fi
if (( $_BUILD_DOC )); then
makedepends+=('python-virtualenv' 'doxygen')
fi
if (( $_ENABLE_KIM )); then
depends+=('kim-api>=2.0.2')
_feature_args+=('-DPKG_KIM=yes')
fi
if (( $_ENABLE_INTEL )); then
_feature_args+=('-DINTEL_ARCH=cpu')
_feature_args+=('-DPKG_USER-INTEL=yes')
fi
if (( $_ENABLE_OMP )); then
_feature_args+=('-DBUILD_OMP=yes')
_feature_args+=('-DPKG_USER-OMP=yes')
fi
prepare(){
cd "${pkgname}-stable_${_pkgver}"
mkdir -p build
}
build() {
cd "${pkgname}-stable_${_pkgver}/build"
cmake ../cmake \
-DCMAKE_INSTALL_PREFIX="/usr" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_INSTALL_LIBEXECDIR="/usr/lib" \
-DBUILD_SHARED_LIBS=ON \
-DLAMMPS_EXCEPTIONS=ON \
"${_feature_args[@]}" #\
# Add options for additional packages (above this line)
#-DPKG_<NAME>=yes
make
}
package() {
cd "${pkgname}-stable_${_pkgver}/build"
make DESTDIR="${pkgdir}" install
if (( $_INSTALL_EXAMPLES )) ; then
mkdir -p "${pkgdir}/usr/share/examples/lammps"
cp -r "../examples/." "${pkgdir}/usr/share/examples/lammps/"
find "${pkgdir}/usr/share/examples/lammps/" -type f -exec chmod 644 '{}' +
fi
install -Dm644 "../tools/vim/lammps.vim" "${pkgdir}/usr/share/vim/vimfiles/syntax/lammps.vim"
install -Dm644 "../tools/vim/filetype.vim" "${pkgdir}/usr/share/vim/vimfiles/ftdetect/lammps.vim"
}
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