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# 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=4
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')
provides=($_pkgname)
conflicts=($_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'
'a74a8bbee40667742907b59aa24bdb37607761389a9c332c2d449ef07a2f0937')
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 \
$ACC \
$RAY \
OPENGL \
EGLPBUFFER \
FLTKOPENGL \
FLTK \
TK \
IMD \
OPENCL \
MPI \
XINERAMA \
XINPUT \
LIBPNG \
ZLIB \
NETCDF \
COLVARS \
TCL \
PYTHON \
NUMPY \
PTHREADS \
GCC
cd src
make veryclean
make
}
package() {
cd "$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"
}
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