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# Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com
pkgname=namd
pkgver=3.0.1
_charmver=8.0.0
pkgrel=1
pkgdesc="Scalable molecular dynamic engine"
url="http://www.ks.uiuc.edu/Research/namd/"
license=(LicenseRef-NAMD)
arch=(x86_64)
depends=(
bash
fftw
gcc-libs
glibc
perl
python-numpy
python-scipy
tcl
zlib
)
makedepends=(gcc make patch)
b2sums=('e12efa3b229b4568bea586f3fe613ec1b0561c946e4fd0c06f937e95eac0c6d1f266cf95e26feac46a5257645ba3671e433f306ea4ede783c2883f1db5613f82'
'21c13ba66436c11721f0a20abf13a32cb4e89908e71bff53022adcbbf0984c8a88f2b27e51a7086d873aa17164ae8865d440d08cc1281838d6ac7cdb38eb9110'
'04d8df9bacbbd1cf6718a591b52686623cb9be3884c023ff4c70c2d6d4524003ebea132dbfb75fd345dd2ae97115ae66fc69deaf59a9803870ab95abb0e88535')
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"
"Make.charm.patch")
prepare() {
# cd "${srcdir}/NAMD_${pkgver}_Source" || exit
# move Charm++ in place
cp -ru "${srcdir}/charm-${_charmver}" "${srcdir}/NAMD_${pkgver}_Source/charm-${_charmver}"
# apply patch
# patch -Np0 -i "${srcdir}/namd.patch"
# apply patch
patch "${srcdir}/NAMD_${pkgver}_Source/Make.charm" ../Make.charm.patch
}
build() {
# build Charm++
cd "${srcdir}/NAMD_${pkgver}_Source/charm-${_charmver}" || exit
./build charm++ "multicore-linux-${CARCH}" --with-production --force
# go to the NAMD build
cd "${srcdir}/NAMD_${pkgver}_Source" || exit
# configure and build NAMD
# remove old directory
rm -rf "${srcdir}/NAMD_${pkgver}_Source/Linux-${CARCH}-g++"
./config "Linux-${CARCH}-g++" --charm-arch "multicore-linux-${CARCH}" --tcl-prefix /usr --fftw-prefix /usr --with-fftw3
cd "Linux-${CARCH}-g++" || exit
make
}
package() {
cd "${srcdir}/NAMD_${pkgver}_Source/Linux-${CARCH}-g++" || exit
make release
# prepare directories
mkdir -p "${pkgdir}/usr/bin"
mkdir -p "${pkgdir}/usr/share/${pkgname}"
cd "NAMD_${pkgver}_Linux-${CARCH}-multicore" || exit
# install binaries
install -Dm755 charmrun "${pkgdir}/usr/bin/charmrun"
install -Dm755 flipbinpdb "${pkgdir}/usr/bin/flipbinpdb"
install -Dm755 flipdcd "${pkgdir}/usr/bin/flipdcd"
install -Dm755 namd3 "${pkgdir}/usr/bin/namd3"
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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