blob: 653e0a844802f4f1178f5be8e3be337f663526b0 (
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
|
# Maintainer: Tarn W. Burton twburton [at] gmail [dot] com
# Maintainer: Vedran Miletic <vedran AT miletic DOT net>
# Contributor: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com
_majorver=24
_archivever="24_rc5"
pkgname=ambertools
pkgver=24.00
pkgrel=4
pkgdesc="Biomolecular simulation package (tools only)"
url="http://ambermd.org/"
license=('GPL-3.0-or-later AND LGPL-3.0-or-later AND BSD-3-Clause AND MIT')
arch=(x86_64)
depends=(blas boost bzip2 fftw lapack netcdf python-matplotlib
python-scipy readline tk zlib gcc13-libs)
makedepends=(cmake cython gcc13-fortran)
optdepends=('cuda: GPU acceleration support'
'openmpi: MPI support'
'mpich: MPI support'
'python-mpi4py: MPI support (Python tools)')
options=(!buildflags)
source=("https://ambermd.org/downloads/AmberTools${_archivever}.tar.bz2"
"0001-Allow-using-newer-CUDA.patch"
"0002-Use-cxx14-for-Boost.patch"
"0003-NumPy-2-compatibility.patch"
"50-ambertools.conf")
sha256sums=('52fb4fb3370a89b7ce738a2dc3e513c2fc1943fde4b4381846d9e75cc48d840f'
'e5da8dd8bc22a98142e36dcf336d8d008378070b4aa4389d8aa75a25a2041f9a'
'216de362c73dce1b214be2c12f8f31913f83bb22863ae15311dc3336c70b2bd8'
'4104d0dc4c381930c100b11a198bb1b16c89d1f6b5071e4e6be542d2f1492e8e'
'38835459f9710fc33bf2a96f4dfa26aef08d21754aec2e297032c214c4e781ef')
prepare() {
cd ${srcdir}/amber${_majorver}_src
./update_amber --update
}
pkgver() {
cd ${srcdir}/amber${_majorver}_src
./update_amber --version | grep -oE '[0-9]+\.[0-9]+'
}
build() {
cd ${srcdir}/amber${_majorver}_src/AmberTools/src/pytraj
python setup.py --cythonize
cd ${srcdir}/amber${_majorver}_src
patch -p1 -i ${srcdir}/0001-Allow-using-newer-CUDA.patch
patch -p1 -i ${srcdir}/0002-Use-cxx14-for-Boost.patch
patch -p1 -i ${srcdir}/0003-NumPy-2-compatibility.patch
mkdir -p build
cd build
CC=gcc-13 CXX=g++-13 FC=gfortran-13 MPICH_CC=gcc-13 \
MPICH_CXX=g++-13 MPICH_F90=gfortran-13 MPICH_FC=gfortran-13 \
cmake .. -DCMAKE_INSTALL_PREFIX=/opt/amber \
-DCOMPILER=MANUAL -DOPENMP=TRUE \
-DDOWNLOAD_MINICONDA=FALSE -DBUILD_GUI=TRUE \
-DCHECK_UPDATES=FALSE -DTRUST_SYSTEM_LIBS=TRUE \
#-DMPI=TRUE -DCUDA=TRUE
# Uncommment and modify the line above to enable MPI and/or CUDA support
make
}
package() {
cd ${srcdir}/amber${_majorver}_src/build
make DESTDIR=${pkgdir} install
install -Dm755 ${srcdir}/50-ambertools.conf ${pkgdir}/usr/local/lib/environment.d/50-ambertools.conf
}
|