[new-package] quantum-espresso 7.3.1

mingw-w64-quantum-espresso/.gitignore

@@ -0,0 +1,5 @@
+d3q
+devxlib
+fox
+pw2qmcpack
+qe-gipaw

mingw-w64-quantum-espresso/001-use-srand-instead-of-srandom.patch

@@ -0,0 +1,33 @@
+--- a/XClib/beefleg.h
++++ b/XClib/beefleg.h
+@@ -626,10 +626,10 @@
+ 
+ //random number generation macros
+ #define unirandinc0() \
+-    ( ((double) random()) / ((double) RAND_MAX) )
++    ( ((double) rand()) / ((double) RAND_MAX) )
+ 
+ #define unirandex0() \
+-    ( (1.+random()) / (1.+RAND_MAX) )
++    ( (1.+rand()) / (1.+RAND_MAX) )
+ 
+ #define normrand() \
+     ( sqrt(-2.*log(unirandex0())) * cos(M_PI*2.*unirandinc0()) )
+--- a/XClib/beefun.c
++++ b/XClib/beefun.c
+@@ -322,13 +322,13 @@
+ // initialize pseudo random number generator
+ void beefrandinit_(unsigned int *seed)
+ {
+-    srandom(*seed);
++    srand(*seed);
+ }
+ 
+ // initialize pseudo random number generator with default seed
+ void beefrandinitdef_()
+ {
+-    srandom(defaultseed);
++    srand(defaultseed);
+ }
+ 
+ // calculate ensemble energies

mingw-w64-quantum-espresso/002-fix-build-devxlib-on-mingw.patch

@@ -0,0 +1,12 @@
+--- a/external/devxlib/src/timer.c
++++ b/external/devxlib/src/timer.c
+@@ -1,7 +1,9 @@
+ #include <time.h>
+ 
+ #include <sys/types.h>
++#ifndef _WIN32
+ #include <sys/times.h>
++#endif
+ #include <sys/time.h>
+ 
+ 

mingw-w64-quantum-espresso/003-fix-install-c-libraries.patch

@@ -0,0 +1,40 @@
+--- a/Modules/CMakeLists.txt
++++ b/Modules/CMakeLists.txt
+@@ -215,6 +215,7 @@
+     sockets.c
+     stack.c)
+ qe_add_library(qe_modules_c ${src_modules_c})
++set_target_properties(qe_modules_c PROPERTIES Fortran_MODULE_DIRECTORY "")
+ 
+ if(TARGET gitrev)
+    add_dependencies(qe_modules gitrev)
+--- a/UtilXlib/CMakeLists.txt
++++ b/UtilXlib/CMakeLists.txt
+@@ -34,6 +34,7 @@
+     memusage.c
+     ptrace.c)
+ qe_add_library(qe_utilx_c ${src_util_c})
++set_target_properties(qe_utilx_c PROPERTIES Fortran_MODULE_DIRECTORY "")
+ target_link_libraries(qe_utilx
+     PUBLIC
+         qe_utilx_c # cclock is exposed by the mytime module in clocks_handler
+--- a/XClib/CMakeLists.txt
++++ b/XClib/CMakeLists.txt
+@@ -43,6 +43,7 @@
+     pbecor.c
+     beefun.c)
+ qe_add_library(qe_libbeef ${sources_libbeef})
++set_target_properties(qe_libbeef PROPERTIES Fortran_MODULE_DIRECTORY "")
+ target_link_libraries(qe_libbeef 
+     PUBLIC
+         qe_openacc_c
+--- a/external/pw2qmcpack/CMakeLists.txt
++++ b/external/pw2qmcpack/CMakeLists.txt
+@@ -47,6 +47,7 @@
+ qe_add_library(pw2qmcpack_esh5 src/esh5_interfaces.c)
+ target_compile_definitions(pw2qmcpack_esh5 PUBLIC "H5_USE_16_API;__HDF5_C")
+ target_link_libraries(pw2qmcpack_esh5 PRIVATE pw2qmcpack_hdf5_c pw2qmcpack_mpi_c)
++set_target_properties(pw2qmcpack_esh5 PROPERTIES Fortran_MODULE_DIRECTORY "")
+ 
+ set(sources src/pw2qmcpack.f90)
+ qe_add_executable(pw2qmcpack_exe ${sources})

mingw-w64-quantum-espresso/PKGBUILD

@@ -0,0 +1,130 @@
+# Contributor: Mehdi Chinoune <mehdi.chinoune@hotmail.com>
+
+_realname=quantum-espresso
+pkgbase=mingw-w64-${_realname}
+pkgname=("${MINGW_PACKAGE_PREFIX}-${_realname}")
+pkgver=7.3.1
+pkgrel=1
+_d3q_commit=87685245bc5bc14f226fc18e5126305501b368e8
+_devxlib_commit=a6b89ef77b1ceda48e967921f1f5488d2df9226d
+_fox_commit=3453648e6837658b747b895bb7bef4b1ed2eac40
+_pw2qmcpack_commit=f72ab25fa4ea755c1b4b230ae8074b47d5509c70
+_qe_gipaw_commit=75b01b694c9ba4df55d294cacc27cf28591b2161
+pkgdesc="opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (mingw-w64)"
+arch=('any')
+mingw_arch=('ucrt64')
+url='http://www.quantum-espresso.org/'
+msys2_repository_url="https://gitlab.com/QEF/q-e"
+msys2_references=(
+  'aur: quantum-espresso'
+)
+license=('spdx:GPL-2.0-or-later')
+depends=("${MINGW_PACKAGE_PREFIX}-fftw"
+         "${MINGW_PACKAGE_PREFIX}-gcc-libs"
+         $([[ ${MINGW_PACKAGE_PREFIX} == *-clang-* ]] || echo "${MINGW_PACKAGE_PREFIX}-gcc-libgfortran")
+         "${MINGW_PACKAGE_PREFIX}-hdf5"
+         "${MINGW_PACKAGE_PREFIX}-libmbd"
+         #"${MINGW_PACKAGE_PREFIX}-libxc"
+         "${MINGW_PACKAGE_PREFIX}-omp"
+         "${MINGW_PACKAGE_PREFIX}-openblas")
+makedepends=("${MINGW_PACKAGE_PREFIX}-cc"
+             "${MINGW_PACKAGE_PREFIX}-fc"
+             "${MINGW_PACKAGE_PREFIX}-cmake"
+             "${MINGW_PACKAGE_PREFIX}-ninja"
+             "${MINGW_PACKAGE_PREFIX}-wannier90"
+             #"${MINGW_PACKAGE_PREFIX}-environ"
+             "git")
+source=("https://gitlab.com/QEF/q-e/-/archive/qe-${pkgver}/q-e-qe-${pkgver}.tar.bz2"
+        #"d3q::git+https://github.com/anharmonic/d3q#commit=${_d3q_commit}"
+        "devxlib::git+https://gitlab.com/max-centre/components/devicexlib#commit=${_devxlib_commit}"
+        "fox::git+https://github.com/pietrodelugas/fox#commit=${_fox_commit}"
+        "pw2qmcpack::git+https://github.com/QMCPACK/pw2qmcpack#commit=${_pw2qmcpack_commit}"
+        #"qe-gipaw::git+https://github.com/dceresoli/qe-gipaw#commit=${_qe_gipaw_commit}"
+        "001-use-srand-instead-of-srandom.patch"
+        "002-fix-build-devxlib-on-mingw.patch"
+        "003-fix-install-c-libraries.patch"
+        "004-fix-executable-suffix-on-mingw.patch")
+sha256sums=('4955e4ca5e47a0faafefc72442155bef02ff94c8b796698ad81d4804a1cf6d88'
+            'ef02c13a1ea73f38f0b81edd281c991c25bf045307ceb305f5c0f96b743d1556'
+            '8625181b53f2b616a0f704507b4f2381f7b9fabe02078dfb74ab41ee11f5c260'
+            'f0f5ebece3f0142e0d0b476db9547d8501de80259bc6409e9b108b887e4cc058'
+            '2e18a13c194328516176c2bc2429ac230c9fc585381aa238e586b6034a7df0cb'
+            'faaf147678e0c79a6678c5463dd5a466769257968275ef562f40ad1a0c2aacc6'
+            '8620f943efd69971a1ca9cd3f0bfe35a1f73a771bf30b1b3516bf74d9a2ca702'
+            '7ce3be146fca1868ad94f2fc7c91ad767e3ce359eadbaf0c3d275290c3fd16f0')
+noextract=("q-e-qe-${pkgver}.tar.bz2")
+
+apply_patch_with_msg() {
+  for _patch in "$@"
+  do
+    msg2 "Applying ${_patch}"
+    patch -Nbp1 -i "${srcdir}/${_patch}"
+  done
+}
+
+prepare() {
+  echo "Extracting q-e-qe-${pkgver}.tar.bz2..."
+  tar -xjf q-e-qe-${pkgver}.tar.bz2 || true
+
+  for _ext_prj in devxlib fox pw2qmcpack; do
+    mv ${_ext_prj} q-e-qe-${pkgver}/external/
+  done
+
+  cd "${srcdir}"/q-e-qe-${pkgver}
+  apply_patch_with_msg \
+    001-use-srand-instead-of-srandom.patch \
+    002-fix-build-devxlib-on-mingw.patch \
+    003-fix-install-c-libraries.patch \
+    004-fix-executable-suffix-on-mingw.patch
+}
+
+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 [[ ${MINGW_PACKAGE_PREFIX} != *-clang-* ]]; then
+    export FFLAGS=" -Wno-missing-include-dirs -w"
+  fi
+
+  CFLAGS+=" -Wno-incompatible-pointer-types" \
+  MSYS2_ARG_CONV_EXCL="-DCMAKE_INSTALL_PREFIX=" \
+    "${MINGW_PREFIX}"/bin/cmake.exe -Wno-dev \
+      -GNinja \
+      -DCMAKE_INSTALL_PREFIX="${MINGW_PREFIX}" \
+      "${_extra_config[@]}" \
+      -DBUILD_SHARED_LIBS=OFF \
+      -DQE_ENABLE_FOX=ON \
+      -DQE_ENABLE_HDF5=ON \
+      -DQE_ENABLE_OPENMP=ON \
+      -DQE_ENABLE_ENVIRON=OFF \
+      -DQE_ENABLE_LIBXC=OFF \
+      -DQE_ENABLE_MPI=OFF \
+      -DQE_ENABLE_TEST=OFF \
+      -DQE_ENABLE_PLUGINS="pw2qmcpack;legacy" \
+      -DQE_DEVICEXLIB_INTERNAL=ON \
+      -DQE_FOX_INTERNAL=ON \
+      -DQE_MBD_INTERNAL=OFF \
+      -DQE_WANNIER90_INTERNAL=OFF \
+      -DQE_FFTW_VENDOR="FFTW3" \
+      -DBLA_VENDOR=OpenBLAS \
+      -S q-e-qe-${pkgver} \
+      -B build-${MSYSTEM}
+
+  "${MINGW_PREFIX}"/bin/cmake.exe --build build-${MSYSTEM}
+}
+
+package() {
+  DESTDIR="${pkgdir}" "${MINGW_PREFIX}"/bin/cmake.exe --install build-${MSYSTEM}
+
+  install -Dm644 "${srcdir}"/q-e-qe-${pkgver}/License \
+    "${pkgdir}"${MINGW_PREFIX}/share/licenses/${_realname}/LICENSE
+
+  local PREFIX_WIN=$(cygpath -wm ${MINGW_PREFIX})
+  for _f in "${pkgdir}${MINGW_PREFIX}"/lib/cmake/qe/*.cmake; do
+    sed -e "s|${PREFIX_WIN}|\$\{_IMPORT_PREFIX\}|g" -i ${_f}
+  done
+}