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MehdiChinouneMehdiChinoune
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[new-package] dftbplus 24.1
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‎mingw-w64-dftbplus/001-fix-install-dll.patch‎

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--- a/external/mudpack/CMakeLists.txt
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+++ b/external/mudpack/CMakeLists.txt
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@@ -12,7 +12,11 @@
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endif()
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if(WITH_API OR BUILD_SHARED_LIBS)
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- install(TARGETS mudpack DESTINATION "${CMAKE_INSTALL_LIBDIR}" EXPORT dftbplus-targets)
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+ install(TARGETS mudpack
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+ EXPORT dftbplus-targets
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+ RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
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+ ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
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+ LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}")
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endif()
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list(APPEND PKG_CONFIG_LIBS mudpack)
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--- a/src/dftbp/CMakeLists.txt
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+++ b/src/dftbp/CMakeLists.txt
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@@ -154,8 +154,11 @@
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# Installation
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if(WITH_API OR BUILD_SHARED_LIBS)
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- install(TARGETS dftbplus DESTINATION "${CMAKE_INSTALL_LIBDIR}"
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- EXPORT dftbplus-targets)
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+ install(TARGETS dftbplus
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+ EXPORT dftbplus-targets
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+ RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
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+ ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
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+ LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}")
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endif()
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if(INSTALL_INCLUDE_FILES)

‎mingw-w64-dftbplus/002-fix-build-on-mingw-w64.patch‎

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--- a/src/dftbp/common/envcheck.c
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+++ b/src/dftbp/common/envcheck.c
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@@ -4,9 +4,9 @@
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/* */
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/* See the LICENSE file for terms of usage and distribution. */
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/*------------------------------------------------------------------------------------------------*/
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-
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+#ifndef _WIN32
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#include <sys/resource.h>
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-
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+#endif
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/**
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* Queries current stacksize.
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*
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@@ -15,10 +15,13 @@
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* \param[out] ierr Error status.
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*/
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void get_stacksize_c(int *cstack, int *ierr) {
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-
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+#ifdef _WIN32
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+ *ierr = 0;
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+ *cstack = 0;
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+#else
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struct rlimit rlim;
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*ierr = getrlimit(RLIMIT_STACK, &rlim);
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*cstack = rlim.rlim_cur;
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-
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+#endif
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}
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--- a/src/dftbp/common/memman.F90
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+++ b/src/dftbp/common/memman.F90
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@@ -44,12 +44,20 @@
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!> Bound to 'posix_memalign' to allocate aligned memory
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interface
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+ #:if _SYSTEM_ == 'Windows'
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+ function AlignedMalloc(size, alignment) result(ptr) bind(C, name="_aligned_malloc")
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+ import c_ptr, c_size_t
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+ type(c_ptr) :: ptr
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+ integer(c_size_t), intent(in), value :: alignment, size
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+ end function
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+ #:else
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function posixMemalign(ptr, alignment, size) result(error) bind(C, name="posix_memalign")
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import c_ptr, c_size_t, c_int
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type(c_ptr), intent(inout) :: ptr
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integer(c_size_t), intent(in), value :: alignment, size
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integer(c_int) :: error
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end function
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+ #:endif
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end interface
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@@ -105,9 +113,14 @@
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this%alignment = alignment
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end if
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-
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+ #:if _SYSTEM_ == 'Windows'
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+ this%memoryPointer_ = AlignedMalloc(int(size * dp_size, kind=c_size_t),&
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+ & int(this%alignment, kind=c_size_t))
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+ if ( .NOT. C_ASSOCIATED(this%memoryPointer_) ) then
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+ #:else
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if (posixMemalign(this%memoryPointer_, int(this%alignment, kind=c_size_t),&
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& int(size * dp_size, kind=c_size_t)) /= 0) then
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+ #:endif
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call error("Error during allocation of aligned array")
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end if
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--- a/utils/export/dftbplus.pc.in
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+++ b/utils/export/dftbplus.pc.in
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@@ -1,3 +1,5 @@
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+prefix=@CMAKE_INSTALL_PREFIX@
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+
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Name: DFTB+
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Description: Library interface to DFTB+, a fast and efficient atomistic quantum mechanical simulation tool
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Version: @PROJECT_VERSION@

‎mingw-w64-dftbplus/PKGBUILD‎

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# Contributor: Mehdi Chinoune <[email protected]>
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_realname=dftbplus
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pkgbase=mingw-w64-${_realname}
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pkgname=("${MINGW_PACKAGE_PREFIX}-${_realname}")
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pkgver=24.1
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pkgrel=1
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pkgdesc="General package for performing fast atomistic simulations. (mingw-w64)"
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arch=('any')
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mingw_arch=('ucrt64')
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url='https://www.dftbplus.org'
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msys2_repository_url="https://github.com/dftbplus/dftbplus"
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license=('spdx:LGPL-3.0-or-later')
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depends=($([[ ${MINGW_PACKAGE_PREFIX} == *-clang-* ]] || echo "${MINGW_PACKAGE_PREFIX}-gcc-libgfortran")
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"${MINGW_PACKAGE_PREFIX}-arpack"
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"${MINGW_PACKAGE_PREFIX}-dftd4"
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"${MINGW_PACKAGE_PREFIX}-libmbd"
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"${MINGW_PACKAGE_PREFIX}-libnegf"
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"${MINGW_PACKAGE_PREFIX}-mctc-lib"
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"${MINGW_PACKAGE_PREFIX}-omp"
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"${MINGW_PACKAGE_PREFIX}-openblas"
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"${MINGW_PACKAGE_PREFIX}-s-dftd3")
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#"${MINGW_PACKAGE_PREFIX}-tblite")
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makedepends=("${MINGW_PACKAGE_PREFIX}-cc"
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"${MINGW_PACKAGE_PREFIX}-fc"
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"${MINGW_PACKAGE_PREFIX}-cmake"
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"${MINGW_PACKAGE_PREFIX}-ninja"
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"${MINGW_PACKAGE_PREFIX}-python-fypp")
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source=("https://github.com/dftbplus/dftbplus/releases/download/${pkgver}/${_realname}-${pkgver}.tar.xz"
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"001-fix-install-dll.patch"
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"002-fix-build-on-mingw-w64.patch")
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sha256sums=('3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'
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'b0f1626d38c018fd82fcc75dfde019025c7bb3935634fcaa76963a4bf205fc53'
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'238ceb0c4fa3fd29042a07b73977d6d631fd6a2a98967bb80b2016712bdb832f')
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noextract=("${_realname}-${pkgver}.tar.xz")
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prepare() {
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echo "Extracting ${_realname}-${pkgver}.tar.xz ..."
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tar -xJf ${_realname}-${pkgver}.tar.xz || true
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cd "${_realname}-${pkgver}"
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patch -Np1 -i "${srcdir}"/001-fix-install-dll.patch
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patch -Np1 -i "${srcdir}"/002-fix-build-on-mingw-w64.patch
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}
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build() {
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declare -a extra_config
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if check_option "debug" "n"; then
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extra_config+=("-DCMAKE_BUILD_TYPE=Release")
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else
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extra_config+=("-DCMAKE_BUILD_TYPE=Debug")
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fi
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MSYS2_ARG_CONV_EXCL="-DCMAKE_INSTALL_PREFIX=" \
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cmake \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX="${MINGW_PREFIX}" \
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"${extra_config[@]}" \
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-DBUILD_SHARED_LIBS=ON \
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-DCMAKE_DLL_NAME_WITH_SOVERSION=ON \
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-DHYBRID_CONFIG_METHODS=Find \
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-DWITH_API=ON \
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-DWITH_ARPACK=ON \
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-DWITH_MBD=ON \
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-DWITH_OMP=ON \
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-DWITH_SDFTD3=ON \
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-DWITH_TRANSPORT=ON \
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-DWITH_CHIMES=OFF \
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-DWITH_MPI=OFF \
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-DWITH_TBLITE=OFF \
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-DWITH_UNIT_TESTS=OFF \
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-DINSTALL_INCLUDE_FILES=ON \
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-DFYPP=${MINGW_PREFIX}/bin/fypp \
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-S "${_realname}-${pkgver}" \
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-B "build-${MSYSTEM}"
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cmake --build "build-${MSYSTEM}"
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}
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package() {
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DESTDIR="${pkgdir}" cmake --install "build-${MSYSTEM}"
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# Fix PkgConfig file
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local PREFIX_WIN=$(cygpath -wm ${MINGW_PREFIX})
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sed -e "s|${PREFIX_WIN}|\$\{prefix\}|g" \
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-i "${pkgdir}"${MINGW_PREFIX}/lib/pkgconfig/dftbplus.pc
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sed -e "1n;s|${MINGW_PREFIX}|\$\{prefix\}|g" \
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-i "${pkgdir}"${MINGW_PREFIX}/lib/pkgconfig/dftbplus.pc
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install -Dm644 "${srcdir}"/${_realname}-${pkgver}/COPYING* \
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-t "${pkgdir}"${MINGW_PREFIX}/share/licenses/${_realname}
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}

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