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pkgname=openmm
pkgver=7.4.2
pkgrel=2
pkgdesc="Toolkit for molecular simulation using high performance GPU code"
arch=('x86_64')
url="http://openmm.org/"
license=('MIT' 'LGPL')
depends=('fftw')
optdepends=('cuda: prrovides cuda support')
makedepends=('cmake' 'swig' 'doxygen' 'cython')
source=("https://github.com/pandegroup/openmm/archive/${pkgver}.tar.gz")
sha256sums=('2e121ad5cfcc4840861032bb1b11d4d0aea2d3ca3c59baaed73b8b0b4fd069cc')
export CC=gcc-9
export CXX=g++-9
export FC=gfortran-9
build() {
cd "${srcdir}"
mkdir -p build
cd build
cmake \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX=/usr \
-DOPENMM_GENERATE_API_DOCS=ON \
../openmm-${pkgver}
make
}
check () {
msg2 "Testing openmm"
cd "${srcdir}"/build
# make test
}
package() {
cd "${srcdir}"/build
msg2 "Installing openmm"
make DESTDIR="${pkgdir}" install
install -d "${pkgdir}"/usr/share/licenses/${pkgname}
msg2 "Installing openmm python bindings"
# Fix to install python wrapper
sed -i 's:ENV{OPENMM_LIB_PATH} ":ENV{OPENMM_LIB_PATH} "$ENV{DESTDIR}:g' wrappers/python/pysetupinstall.cmake
make DESTDIR="${pkgdir}" PythonInstall
mv "${pkgdir}"/usr/licenses/*.txt "${pkgdir}"/usr/share/licenses/${pkgname}
rm -rf "${pkgdir}"/usr/{bin,docs,examples,licenses}
}
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