[new-package] cp2k 2024.1

mingw-w64-cp2k/PKGBUILD

@@ -0,0 +1,76 @@
+# Contributor: Mehdi Chinoune <[email protected]>
+
+_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
+}