Initial commit v2020.5

2 files changed, 93 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..b6cd87f7b576
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,24 @@
+pkgbase = gromacs-2020-complete
+	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 = 2020.5
+	pkgrel = 1
+	url = http://www.gromacs.org/
+	arch = x86_64
+	license = LGPL
+	makedepends = cmake
+	makedepends = libxml2
+	makedepends = hwloc
+	depends = lapack
+	depends = zlib
+	depends = hwloc
+	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-nvidia: OpenCL support for Nvidia GPU
+	options = !libtool
+	source = http://ftp.gromacs.org/pub/gromacs/gromacs-2020.5.tar.gz
+	sha256sums = 7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478
+
+pkgname = gromacs-2020-complete
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..2df50ec5d7b3
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,69 @@
+# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
+# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
+
+pkgname=gromacs-2020-complete
+pkgver=2020.5
+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')
+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')
+makedepends=('cmake' 'libxml2' 'hwloc')
+options=('!libtool')
+source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
+sha256sums=('7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478')
+
+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). 
+
+build() {
+  mkdir -p ${srcdir}/{single,double}
+
+  msg2 "Building the double precision files"
+  cd ${srcdir}/double	
+  cmake ../gromacs-${pkgver}/ \
+        -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver}/ \
+        -DCMAKE_INSTALL_LIBDIR=lib \
+        -DBUILD_SHARED_LIBS=ON \
+        -DGMX_DOUBLE=ON \
+        -DGMX_BUILD_OWN_FFTW=ON \
+        -DREGRESSIONTEST_DOWNLOAD=ON
+  make
+
+  msg2 "Building the single precision files"
+  cd ${srcdir}/single
+  cmake ../gromacs-${pkgver}/ \
+        -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver}/ \
+        -DCMAKE_INSTALL_LIBDIR=lib \
+        -DBUILD_SHARED_LIBS=ON \
+        -DGMX_BUILD_OWN_FFTW=ON \
+        -DREGRESSIONTEST_DOWNLOAD=ON
+  make
+}
+
+check () {
+  msg2 "Testing double precision compilation"
+  cd ${srcdir}/double
+  make check
+  msg2 "Testing single precision compilation"
+  cd ${srcdir}/single
+  make check
+}
+
+package() {
+  msg2 "Making the single precision executables"
+  cd ${srcdir}/single
+  make  DESTDIR=${pkgdir} install
+
+  msg2 "Making the double precision executables"
+  cd ${srcdir}/double
+  make DESTDIR=${pkgdir} install
+}