diff --git a/mingw-w64-cp2k/PKGBUILD b/mingw-w64-cp2k/PKGBUILD new file mode 100644 index 0000000000000..1c76f95c53555 --- /dev/null +++ b/mingw-w64-cp2k/PKGBUILD @@ -0,0 +1,76 @@ +# Contributor: Mehdi Chinoune + +_realname=cp2k +pkgbase=mingw-w64-${_realname} +pkgname=("${MINGW_PACKAGE_PREFIX}-${_realname}") +pkgver=2024.1 +pkgrel=1 +pkgdesc="A quantum chemistry and solid state physics software package (mingw-w64)" +arch=('any') +mingw_arch=('ucrt64') +url='https://www.cp2k.org' +msys2_repository_url="https://github.com/cp2k/cp2k" +license=('spdx:GPL-2.0-or-later') +depends=("${MINGW_PACKAGE_PREFIX}-fftw" + "${MINGW_PACKAGE_PREFIX}-dbcsr" + $([[ ${MINGW_PACKAGE_PREFIX} == *-clang-* ]] || echo "${MINGW_PACKAGE_PREFIX}-gcc-libgfortran") + "${MINGW_PACKAGE_PREFIX}-libint2" + "${MINGW_PACKAGE_PREFIX}-libxc" + "${MINGW_PACKAGE_PREFIX}-omp" + "${MINGW_PACKAGE_PREFIX}-openblas" + "${MINGW_PACKAGE_PREFIX}-spglib") +makedepends=("${MINGW_PACKAGE_PREFIX}-cc" + "${MINGW_PACKAGE_PREFIX}-fc" + "${MINGW_PACKAGE_PREFIX}-cmake" + "${MINGW_PACKAGE_PREFIX}-ninja" + #$([[ ${CARCH} != x86_64 ]] || echo "${MINGW_PACKAGE_PREFIX}-libxsmm") + "${MINGW_PACKAGE_PREFIX}-python") +source=("https://github.com/cp2k/cp2k/releases/download/v${pkgver}/${_realname}-${pkgver}.tar.bz2") +sha256sums=('a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f') +noextract=("${_realname}-${pkgver}.tar.bz2") + +prepare() { + echo "Extracting ${_realname}-${pkgver}.tar.bz2..." + tar -xjf ${_realname}-${pkgver}.tar.bz2 || true +} + +build() { + declare -a _extra_config + if check_option "debug" "n"; then + _extra_config+=("-DCMAKE_BUILD_TYPE=Release") + else + _extra_config+=("-DCMAKE_BUILD_TYPE=Debug") + fi + + # if [[ ${CARCH} == x86_64 ]]; then + # _extra_config+=("-DCP2K_USE_LIBXSMM=ON") + # else + # _extra_config+=("-DCP2K_USE_LIBXSMM=OFF") + # fi + + FFLAGS=" -D__MINGW -D__NO_STATM_ACCESS -D__NO_SOCKETS" \ + CFLAGS+=" -D__NO_SOCKETS" \ + MSYS2_ARG_CONV_EXCL="-DCMAKE_INSTALL_PREFIX=" \ + "${MINGW_PREFIX}"/bin/cmake.exe \ + -GNinja \ + -DCMAKE_INSTALL_PREFIX="${MINGW_PREFIX}" \ + "${_extra_config[@]}" \ + -DBUILD_SHARED_LIBS=ON \ + -DCP2K_USE_LIBINT2=ON \ + -DCP2K_USE_LIBXC=ON \ + -DCP2K_USE_SPGLIB=ON \ + -DCP2K_USE_MPI=OFF \ + -DCP2K_BLAS_VENDOR=OpenBLAS \ + -DPython_EXECUTABLE=${MINGW_PREFIX}/bin/python \ + -S "${_realname}-${pkgver}" \ + -B "build-${MSYSTEM}" + + "${MINGW_PREFIX}"/bin/cmake.exe --build "build-${MSYSTEM}" +} + +package() { + DESTDIR="${pkgdir}" "${MINGW_PREFIX}"/bin/cmake.exe --install "build-${MSYSTEM}" + + install -Dm644 "${srcdir}"/${_realname}-${pkgver}/LICENSE \ + "${pkgdir}"${MINGW_PREFIX}/share/licenses/${_realname}/LICENSE +}