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# Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com
pkgname=namd
pkgver=2.14
_charmver=6.10.2
pkgrel=3
pkgdesc="Scalable molecular dynamic engine"
url="http://www.ks.uiuc.edu/Research/namd/"
license=(custom)
arch=(x86_64)
depends=(gcc fftw tcl)
makedepends=(make patch)
md5sums=('7a827066e0d7f2a37f748ca9f165ea80'
'3dee29385fed05eb8f3d2d38dd799383'
'2b5fe6cfcdc2ce44da9329cf0d30a071')
options=(!buildflags)
# You MUST download the package from the NAMD url and put it in the PKGBUILD folder!
source=("http://charm.cs.illinois.edu/distrib/charm-${_charmver}.tar.gz"
"local://NAMD_${pkgver}_Source.tar.gz"
"namd.patch")
prepare() {
cd "${srcdir}/NAMD_${pkgver}_Source"
# move Charm++ in place
mv "${srcdir}/charm-v${_charmver}" "${srcdir}/NAMD_${pkgver}_Source/charm-${_charmver}"
# apply patch
patch -Np0 -i "${srcdir}/namd.patch"
}
build() {
# build Charm++
cd "${srcdir}/NAMD_${pkgver}_Source/charm-${_charmver}"
./build charm++ multicore-linux64 --with-production
# go to the NAMD build
cd "${srcdir}/NAMD_${pkgver}_Source"
# configure and build NAMD
./config Linux-x86_64-g++ --charm-arch multicore-linux64 --with-fftw3
cd Linux-x86_64-g++
make
}
package() {
cd "${srcdir}/NAMD_${pkgver}_Source/Linux-x86_64-g++"
make release
# prepare directories
mkdir -p "${pkgdir}/usr/bin"
mkdir -p "${pkgdir}/usr/share/${pkgname}"
cd NAMD_${pkgver}_Linux-x86_64-multicore
# install binaries
install -Dm755 charmrun "${pkgdir}/usr/bin/charmrun"
install -Dm755 flipbinpdb "${pkgdir}/usr/bin/flipbinpdb"
install -Dm755 flipdcd "${pkgdir}/usr/bin/flipdcd"
install -Dm755 namd2 "${pkgdir}/usr/bin/namd2"
install -Dm755 psfgen "${pkgdir}/usr/bin/psfgen"
install -Dm755 sortreplicas "${pkgdir}/usr/bin/sortreplicas"
# install license
install -Dm644 license.txt "${pkgdir}/usr/share/licenses/${pkgname}/LICENSE"
# install other stuff
cp -ar lib README.txt announce.txt notes.txt "${pkgdir}/usr/share/${pkgname}/"
}
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