diff options
author | Hector Mtz-Seara | 2022-03-30 09:22:49 +0200 |
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committer | Hector Mtz-Seara | 2022-03-30 09:22:49 +0200 |
commit | e93694dfaa7c35eaa256df6b3d341b65c92918ef (patch) | |
tree | c3c5da6cc771523166c918e385acb3f3327f71dc /PKGBUILD | |
parent | f0548c835a35d1a0df2ca7b5943e61c3adc179a9 (diff) | |
download | aur-e93694dfaa7c35eaa256df6b3d341b65c92918ef.tar.gz |
Gromacs 2022
Diffstat (limited to 'PKGBUILD')
-rw-r--r-- | PKGBUILD | 10 |
1 files changed, 5 insertions, 5 deletions
@@ -2,13 +2,13 @@ # Maintainer: Hector <hsearaDOTatDOTgmailDOTcom> pkgname=gromacs -pkgver=2021.4 +pkgver=2022 pkgrel=1 pkgdesc='A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.' url='http://www.gromacs.org/' license=("LGPL") arch=('x86_64') -depends=('lapack' 'zlib' 'hwloc' 'gcc10') +depends=('lapack' 'zlib' 'hwloc') optdepends=('cuda: Nvidia GPU support' 'vmd: Accesibility to other trajectory formats (ONLY WHEN COMPILING)' 'perl: needed for demux.pl and xplor2gmx.pl' @@ -17,7 +17,7 @@ optdepends=('cuda: Nvidia GPU support' makedepends=('cmake' 'libxml2' 'hwloc') options=('!libtool') source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz) -sha256sums=('cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d') +sha256sums=('fad60d606c02e6164018692c6c9f2c159a9130c2bf32e8c5f4f1b6ba2dda2b68') export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time #Gromacs will have the ability to read any @@ -48,9 +48,9 @@ build() { -DCMAKE_INSTALL_PREFIX=/usr/ \ -DCMAKE_INSTALL_LIBDIR=lib\ -DGMX_BUILD_OWN_FFTW=ON \ + -DGMX_GPU=CUDA \ -DREGRESSIONTEST_DOWNLOAD=ON - #GMX_GPU: Framework for GPU acceleration. Pick one of: OFF, CUDA, OpenCL, SYCL - # -DGMX_GPU=CUDA \ + #-GMX_GPU: Framework for GPU acceleration. Pick one: OFF, CUDA, OpenCL, SYCL make } |