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# Maintainer: Eric Berquist <eric DOT berquist AT gmail DOT com>
# Submitter: Hector Martinez-Seara Monne <hseara ##[at]## gmail?com>
pkgname=packmol
pkgver=15.217
pkgrel=1
pkgdesc="Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space."
depends=("gcc-libs" "tcl" "bash")
makedepends=("gcc-fortran")
arch=("i686" "x86_64")
license=("GPL2")
url="http://www.ime.unicamp.br/~martinez/packmol/"
source=("http://leandro.iqm.unicamp.br/packmol/versionhistory/packmol-${pkgver}.tar.gz")
sha1sums=('a1172254194fbaa5a279dd3c6d3e742492267324')
build() {
cd "${srcdir}/${pkgname}"
sed -i 's/maxatom = 500000/maxatom = 2000000/g' sizes.f90
sed -i 's/maxtype = 50/maxtype = 150/g' sizes.f90
./configure
make
mv packmol packmol_serial
make parallel
mv packmol packmol_parallel
}
package() {
cd "${srcdir}/${pkgname}"
install -D -m755 packmol_serial "${pkgdir}"/usr/bin/packmol_serial
install -D -m755 packmol_parallel "${pkgdir}"/usr/bin/packmol_parallel
install -D -m755 ppackmol "${pkgdir}"/usr/bin/ppackmol
install -D -m755 solvate.tcl "${pkgdir}"/usr/bin/solvate.tcl
cd "${pkgdir}"/usr/bin/
ln -s /usr/bin/packmol_parallel ./packmol
}
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