diff options
| author | Eric Berquist | 2015-09-21 05:22:50 -0400 |
|---|---|---|
| committer | Eric Berquist | 2015-09-21 05:22:50 -0400 |
| commit | 075cc5bc3858b42c8955310fdab9762289e7139e (patch) | |
| tree | 900ba12f4fd166ab767c065318375ef4f1e73b3d | |
| download | aur-075cc5bc3858b42c8955310fdab9762289e7139e.tar.gz | |
Initial commit; taken and modified from old AUR.
| -rw-r--r-- | .SRCINFO | 17 | ||||
| -rw-r--r-- | .gitignore | 7 | ||||
| -rw-r--r-- | PKGBUILD | 38 |
3 files changed, 62 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..e13d192de0d8 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,17 @@ +pkgbase = packmol + pkgdesc = Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. + pkgver = 15.217 + pkgrel = 1 + url = http://www.ime.unicamp.br/~martinez/packmol/ + arch = i686 + arch = x86_64 + license = GPL2 + makedepends = gcc-fortran + depends = gcc-libs + depends = tcl + depends = bash + source = http://leandro.iqm.unicamp.br/packmol/versionhistory/packmol-15.217.tar.gz + sha1sums = a1172254194fbaa5a279dd3c6d3e742492267324 + +pkgname = packmol + diff --git a/.gitignore b/.gitignore new file mode 100644 index 000000000000..3effb6d1f312 --- /dev/null +++ b/.gitignore @@ -0,0 +1,7 @@ +# makepkg files +pkg/ +src/ +*.xz + +# source files +*.tar.gz diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..ef7f2973d9b2 --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,38 @@ +# 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 +} |