blob: 70464374608dbe5fe689382b68a935907bfc86b0 (
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
|
# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
# Contributor: Eric Berquist <eric DOT berquist AT gmail>
# Contributor: steabert <steabert@member.fsf.org>
# Contributor: Ricardo Honorato Z.
pkgname=vmd-src
_pkgname=vmd
pkgver=1.9.4a57
pkgrel=1
pkgdesc="Visual Molecular Dynamics"
url="http://www.ks.uiuc.edu/Research/vmd/"
license=('custom')
arch=('x86_64' 'aarch64')
depends=('tcsh' 'tk' 'python-numpy' 'fltk' 'netcdf' 'ocl-icd' 'libxi' 'openmpi')
makedepends=('opencl-headers')
optdepends=('openbabel: additional file formats support'
'sqlite: dmsplugin'
'ospray: accelerated ray tracing for Intel CPUs'
'optix: accelerated ray tracing for NVIDIA GPUs'
'cuda: NVIDIA CUDA GPU acceleration functions')
conflicts=("$_pkgname" "$_pkgname-bin")
# You have to download the package from the VMD url
# and put it in the PKGBUILD folder.
source=("local://$_pkgname-${pkgver}.src.tar.gz"
"configure.patch")
sha256sums=('de278d0c5d969336d89068e0806fb50aaa0cb0f546ba985d840b279357860679'
'51f0f26b246ab4b9cf561ae7bdb9c636fb1a8963766299e711d121df21152cbd')
prepare() {
sed -i 's/ltcl8.5/ltcl/g' plugins/Make-arch
cd $_pkgname-$pkgver
mkdir plugins
sed -i 's#:${LD_LIBRARY_PATH}/:${LD_LIBRARY_PATH}:#/opt/optix/lib64#g' bin/*
# Assuming openmpi; if it's not the case edit configure.patch
patch -p0 < ../configure.patch
export TCLINC="-I/usr/include"
export TCLLIB="-L/usr/lib"
export PLUGINDIR=$srcdir/$_pkgname-$pkgver/plugins
export VMDINSTALLBINDIR=$pkgdir/usr/bin
export VMDINSTALLLIBRARYDIR=$pkgdir/usr/lib/vmd
# Enable CUDA if nvcc is in PATH
if command -v nvcc &> /dev/null
then
export ACC=CUDA
fi
# Enable OSPRAY if ospray_mpi_worker is in PATH
if command -v ospray_mpi_worker &> /dev/null
then
export RAY=LIBOSPRAY2
fi
# Architecture
export MACHINE=LINUXAMD64
if [ $CARCH == 'aarch64' ]
then
export MACHINE=LINUXARM64
fi
}
build() {
cd "$srcdir/plugins"
make -j1 $MACHINE
make distrib
cd ../$_pkgname-$pkgver
./configure $MACHINE OPENGL EGLPBUFFER FLTKOPENGL FLTK TK $ACC IMD OPENCL MPI XINERAMA XINPUT $RAY LIBPNG ZLIB NETCDF COLVARS TCL PYTHON NUMPY PTHREADS GCC
cd src
make veryclean
make
}
package() {
cd "$srcdir/$_pkgname-$pkgver"
install -Dm644 LICENSE "$pkgdir/usr/share/licenses/$pkgname/LICENSE"
cd src
make install
sed -i 's#set defaultvmddir=.*#set defaultvmddir=/usr/lib/vmd#' \
"$pkgdir/usr/bin/vmd"
}
|