blob: d8cf8d7497040a8e8fbefa7170dc6a3bf8783e05 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
|
# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
# Maintainer: Vedran Miletic <vedran AT miletic DOT net>
pkgname=gromacs
pkgver=2026.1
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-2.1-only)
arch=('x86_64')
depends=('lapack' 'fftw' 'zlib' 'hwloc' 'gcc14-libs' 'tinyxml2' 'muparser')
optdepends=('cuda: Nvidia GPU support'
'perl: needed for demux.pl and xplor2gmx.pl')
makedepends=('cmake' 'ninja' 'gcc14')
#options=('!libtool')
options=()
source=(https://gitlab.com/gromacs/gromacs/-/archive/v${pkgver}/gromacs-v${pkgver}.tar.gz)
sha256sums=('736fc9a51c623c5b3d427f4aa1fdc654c5f573d6c2e4b6f42bad587bb37af910')
# Build-time GPU toggle (OFF, CUDA, SYCL); override with: env _gpu=CUDA _cuda_sm=89 makepkg
: "${_gpu:=OFF}"
: "${_cuda_sm:-1}"
# 0) Set common build flags and build environment
_build_common_flags=(
-DGMX_HWLOC=ON
-DGMX_EXTERNAL_TINYXML2=ON
-DGMX_USE_MUPARSER=EXTERNAL
-DCMAKE_BUILD_TYPE=Release
-DCMAKE_INSTALL_PREFIX=/usr
-DCMAKE_INSTALL_LIBDIR=lib
-DBUILD_TESTING=ON #Enable ctests
-DREGRESSIONTEST_DOWNLOAD=ON
-DGMX_BUILD_HELP=ON #shell completions and man pages
# For AVX2 and AVX512 support, uncomment the following line
#-DGMX_BUILD_OWN_FFTW=ON
# For testing uncomment the following lines
#-DGMX_BUILD_UNITTESTS=ON
#-DREGRESSIONTEST_DOWNLOAD=ON
# For debugging uncomment the following line
#-DCMAKE_VERBOSE_MAKEFILE=ON
)
# 1) Extra CUDA GPU options
if [[ ${_gpu} == "CUDA" ]]; then
# For CUDA (13+) support, compiling with GCC 15 is possible.
# Uncomment the next two lines with the proper gcc version for newer gcc copilers
#export CC=gcc-15
#export CXX=g++-15
# lto does not play well with CUDA. We need to disable it.
# Local copies of your flags (already without -flto), check your makepkg.conf
_local_CFLAGS="$CFLAGS"
_local_CXXFLAGS="$CXXFLAGS"
_build_common_flags+=(
#override all compile/link flags CMake uses for Release so it can’t re-add -flto
-DCMAKE_C_FLAGS="${_local_CFLAGS}"
-DCMAKE_CXX_FLAGS="${_local_CXXFLAGS}"
# Set target
-DCMAKE_CUDA_ARCHITECTURES=${_cuda_sm}
)
fi
prepare() {
cd "$srcdir/gromacs-v${pkgver}"
# Clean any leftover build trees (makepkg runs in a clean dir, but be safe for re-runs)
rm -rf build-single build-double
}
build() {
cd "$srcdir/gromacs-v${pkgver}"
# 1) Configure + build single precision
msg2 "Configuring single-precision build (GPU=${_gpu})"
cmake -S . -B build-single -G Ninja\
-DGMX_GPU="${_gpu}" \
"${_build_common_flags[@]}"
msg2 "Building the sigle precision binaries (GPU=${_gpu})"
cmake --build build-single
# 2) Configure + build double precision
msg2 "Configuring double-precision build"
cmake -S . -B build-double -G Ninja \
-DGMX_DOUBLE=ON \
"${_build_common_flags[@]}"
msg2 "Building the double precision files"
cmake --build build-double
}
check () {
cd "$srcdir/gromacs-v${pkgver}"
# Enable these if you want tests; regression tests can be large/slow to download.
# You can also rebuild with:
# -DGMX_BUILD_UNITTESTS=ON -DREGRESSIONTEST_DOWNLOAD=ON
if [[ -d build-single ]]; then
msg2 "Running tests (single precision)"
#ctest -j"${CMAKE_BUILD_PARALLEL_LEVEL}" --test-dir build-single
true
fi
if [[ -d build-double ]]; then
msg2 "Running tests (double precision)"
#ctest -j"${CMAKE_BUILD_PARALLEL_LEVEL}" --test-dir build-double
true
fi
}
package() {
cd "$srcdir/gromacs-v${pkgver}"
msg2 "Installing single-precision files"
DESTDIR="$pkgdir" cmake --install build-single
msg2 "Installing double-precision files"
DESTDIR="$pkgdir" cmake --install build-double
# Provide a profile.d shim that sources GMXRC, without moving upstream files.
msg2 "Installing /etc/profile.d/gromacs.sh"
install -Dm644 /dev/stdin "$pkgdir/etc/profile.d/gromacs.sh" <<'EOF'
# shellcheck shell=sh
[ -r /usr/bin/GMXRC.bash ] && . /usr/bin/GMXRC.bash
EOF
msg2 "Installing /etc/profile.d/gromacs.csh"
install -Dm644 /dev/stdin "$pkgdir/etc/profile.d/gromacs.csh" <<'EOF'
if ( -r /usr/bin/GMXRC.csh ) then
source /usr/bin/GMXRC.csh
endif
EOF
}
|