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pkgbase = gromacs
pkgdesc = A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
pkgver = 2024.1
pkgrel = 2
url = http://www.gromacs.org/
arch = x86_64
license = LGPL
makedepends = cmake
makedepends = libxml2
makedepends = hwloc
depends = lapack
depends = zlib
depends = hwloc
depends = gcc12
optdepends = cuda: Nvidia GPU support
optdepends = vmd: Accesibility to other trajectory formats (ONLY WHEN COMPILING)
optdepends = perl: needed for demux.pl and xplor2gmx.pl
optdepends = opencl-clover-mesa: OpenCL support for AMD/Intel GPU
optdepends = opencl-rusticl-mesa: OpenCL support for AMD/Intel GPU
optdepends = opencl-nvidia: OpenCL support for Nvidia GPU
options = !libtool
source = https://gitlab.com/gromacs/gromacs/-/archive/v2024.1/gromacs-v2024.1.tar.gz
sha256sums = b215e25ab4b99ab0b037770a3108c0d4a7917311a8345524a4fd5423f91c7e46
pkgname = gromacs
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