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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=1.9.3
pkgrel=1
pkgdesc="Visual Molecular Dynamics"
url="http://www.ks.uiuc.edu/Research/vmd/"
license=('custom')
arch=('x86_64')
depends=('tcsh' 'tk' 'python2-numpy' 'fltk' 'ospray' 'netcdf' 'ocl-icd')
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"
"ospray.patch"
"cuda.patch"
"mpi.patch")
sha256sums=('5bdc314dc836d620fe510ed4b6c3dbe3cf66525b61680ffec4e2563cf495f128'
'c25475d51be75c2b9e3bcd5f8d5d3ed1fd0df992f9c8020b0346c49f6c40b275'
'09f1cf35ebd302095a68d2b5db03e1671493411aed3f839baf2b1f44dc7e0e0d'
'8880006bd97f7397d5a5592aaeeb6e80530d8c6026280c1b961e43f568e12daa'
'e281a57831b8ff60c5a644219f0b6289d32bee239978af676474941c7d8548c0')
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
patch -p0 < ../ospray.patch
patch -p0 < ../cuda.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 $srcdir/plugins
make -j1 LINUXAMD64 world
make distrib
cd ../$_pkgname-$pkgver
./configure LINUXAMD64 OPENGL EGLPBUFFER FLTKOPENGL FLTK TK $ACC IMD OPENCL MPI XINERAMA XINPUT LIBOSPRAY LIBPNG 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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