diff options
| -rw-r--r-- | .SRCINFO | 14 | ||||
| -rw-r--r-- | PKGBUILD | 54 |
2 files changed, 38 insertions, 30 deletions
@@ -1,9 +1,8 @@ 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 = 2019.3 - pkgrel = 1 + pkgver = 2024.1 + pkgrel = 2 url = http://www.gromacs.org/ - arch = i686 arch = x86_64 license = LGPL makedepends = cmake @@ -12,14 +11,15 @@ pkgbase = gromacs 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-mesa: OpenCL support for AMD GPU + 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 = http://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz - sha1sums = c4a639024d1a1e2b9cdaea180610a56c1596dcaa + source = https://gitlab.com/gromacs/gromacs/-/archive/v2024.1/gromacs-v2024.1.tar.gz + sha256sums = b215e25ab4b99ab0b037770a3108c0d4a7917311a8345524a4fd5423f91c7e46 pkgname = gromacs - @@ -1,66 +1,73 @@ # $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $ # Maintainer: Hector <hsearaDOTatDOTgmailDOTcom> +# Maintainer: Vedran Miletic <vedran AT miletic DOT net> pkgname=gromacs -pkgver=2019.3 -pkgrel=1 +pkgver=2024.1 +pkgrel=2 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=('i686' 'x86_64') -depends=('lapack' 'zlib' 'hwloc') +arch=('x86_64') +depends=('lapack' 'zlib' 'hwloc' 'gcc12') optdepends=('cuda: Nvidia GPU support' 'vmd: Accesibility to other trajectory formats (ONLY WHEN COMPILING)' 'perl: needed for demux.pl and xplor2gmx.pl' - 'opencl-mesa: OpenCL support for AMD GPU' - 'opencl-nvidia: OpenCL support for Nvidia GPU') + 'opencl-clover-mesa: OpenCL support for AMD/Intel GPU' + 'opencl-rusticl-mesa: OpenCL support for AMD/Intel GPU' + 'opencl-nvidia: OpenCL support for Nvidia GPU') makedepends=('cmake' 'libxml2' 'hwloc') options=('!libtool') -source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz) -sha1sums=('c4a639024d1a1e2b9cdaea180610a56c1596dcaa') +source=(https://gitlab.com/gromacs/gromacs/-/archive/v${pkgver}/gromacs-v${pkgver}.tar.gz) + +sha256sums=('b215e25ab4b99ab0b037770a3108c0d4a7917311a8345524a4fd5423f91c7e46') export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time #Gromacs will have the ability to read any #trajectory file format that can be read by #VMD installation (e.g. AMBER's DCD format). +# For CUDA (12+) support, compiling with GCC 12 is required. +# If you not need CUDA support, uncomment the next two lines +# and install cuda and gcc12 packages. +export CC=gcc-12 +export CXX=g++-12 + build() { mkdir -p ${srcdir}/{single,double} - msg2 "Building the double precision files" - cd ${srcdir}/double - cmake ../gromacs-${pkgver}/ \ + cd ${srcdir}/double + cmake ../gromacs-v${pkgver}/ \ -DCMAKE_INSTALL_PREFIX=/usr \ -DCMAKE_INSTALL_LIBDIR=lib \ -DGMX_DOUBLE=ON \ -DGMX_BUILD_OWN_FFTW=ON \ -DREGRESSIONTEST_DOWNLOAD=ON - #-DGMX_SIMD=AVX2_256 \ make msg2 "Building the single precision files" cd ${srcdir}/single - cmake ../gromacs-${pkgver}/ \ + cmake ../gromacs-v${pkgver}/ \ -DCMAKE_INSTALL_PREFIX=/usr/ \ - -DCMAKE_INSTALL_LIBDIR=lib\ + -DCMAKE_INSTALL_LIBDIR=lib \ -DGMX_BUILD_OWN_FFTW=ON \ - -DREGRESSIONTEST_DOWNLOAD=ON - #-DGMX_SIMD=AVX2_256 \ + -DREGRESSIONTEST_DOWNLOAD=ON \ + #-DGMX_GPU=CUDA + # For GPU acceleration support, uncomment the previous line and pick one: OFF, CUDA, OpenCL, SYCL make } check () { msg2 "Testing double precision compilation" cd ${srcdir}/double - make check + #make check msg2 "Testing single precision compilation" cd ${srcdir}/single - make check + #make check } package() { - msg2 "Making the single precision executables" cd ${srcdir}/single make DESTDIR=${pkgdir} install @@ -71,13 +78,14 @@ package() { make DESTDIR=${pkgdir} install # installing completions in correct location and environment setup script - msg2 "Installing completion and environment setup script" +# msg2 "Installing completion and environment setup script" + msg2 "Installing environment setup script" mkdir -p ${pkgdir}/etc/profile.d/ - mkdir -p ${pkgdir}/usr/share/bash-completion/completions - install -D -m755 ${srcdir}/gromacs-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs" +# mkdir -p ${pkgdir}/usr/share/bash-completion/completions +# install -D -m755 ${srcdir}/gromacs-v${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs" mv ${pkgdir}/usr/bin/GMXRC.* ${pkgdir}/etc/profile.d/ sed "s:/usr/bin:/etc/profile.d:" ${pkgdir}/usr/bin/GMXRC > ${pkgdir}/etc/profile.d/GMXRC chmod 755 ${pkgdir}/etc/profile.d/GMXRC - rm -f ${pkgdir}/usr/bin/completion.* +# rm -f ${pkgdir}/usr/bin/completion.* rm -f ${pkgdir}/usr/bin/GMXRC } |