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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=1.9.4a48
pkgrel=1
pkgdesc="Visual Molecular Dynamics"
url="http://www.ks.uiuc.edu/Research/vmd/"
license=('custom')
arch=('x86_64')
depends=('tcsh' 'tk' 'python-numpy' 'fltk' 'ospray' 'netcdf' 'ocl-icd' 'libxi'
'opencl-headers')
makedepends=('gcc')
optdepends=('openbabel: additional file formats support'
'sqlite: dmsplugin'
'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"
"mpi.patch"
"wkfthreads_reversal.patch")
sha256sums=('d1ef1260be2bb43aed891832cc2ad15df1bb8402cb47d848073342c3df917ea4'
'dcda14b9a4b43824a968ccb6613e4f704f50ecbdce3bbdfde1257185b5a6af32'
'e281a57831b8ff60c5a644219f0b6289d32bee239978af676474941c7d8548c0'
'1284e19124743fe85969ebbee67e4e4e5b6ec07e9c4c83f75f960db75b0587ad')
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/*
patch -p0 < ../configure.patch
# Removing CPU intrinsics from WKFThreads.C as they break compilation
patch -p0 < ../wkfthreads_reversal.patch
# Assuming openmpi; if not the case edit mpi.patch
patch -p0 < ../mpi.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 [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ]
then
export ACC=CUDA
fi
}
build() {
cd "$srcdir/plugins"
make -j1 LINUXAMD64
make distrib
cd ../$_pkgname-$pkgver
./configure LINUXAMD64 OPENGL EGLPBUFFER FLTKOPENGL FLTK TK $ACC IMD OPENCL MPI XINERAMA XINPUT LIBOSPRAY LIBPNG ZLIB NETCDF COLVARS TCL PYTHON PTHREADS GCC
cd src
make veryclean
make
}
package() {
cd "$srcdir/$_pkgname-$pkgver"
install -D -m644 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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