From 6381d7d0b34beb67ece3fa820c5e6104b5978210 Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Wed, 4 Jan 2023 07:55:01 -0800 Subject: [PATCH] science/libgridxc: Update 0.9.6 -> 1.1.0; Add options for MPI choices Change to cmake. PR: 267078 Submitted by: diizzy@ (previous version) --- science/libgridxc/Makefile | 34 ++++++------ science/libgridxc/distinfo | 6 +-- science/libgridxc/files/patch-CMakeLists.txt | 19 +++++++ .../files/patch-config_CMakeLists.txt | 11 ++++ science/libgridxc/pkg-plist | 54 ++++++++++++++----- 5 files changed, 91 insertions(+), 33 deletions(-) create mode 100644 science/libgridxc/files/patch-CMakeLists.txt create mode 100644 science/libgridxc/files/patch-config_CMakeLists.txt diff --git a/science/libgridxc/Makefile b/science/libgridxc/Makefile index 2c5e2fcfe078..778aa76f39f7 100644 --- a/science/libgridxc/Makefile +++ b/science/libgridxc/Makefile @@ -1,8 +1,7 @@ PORTNAME= libgridxc -DISTVERSION= 0.9.6 +DISTVERSION= 1.1.0 CATEGORIES= science -MASTER_SITES= https://gitlab.com/siesta-project/libraries/${PORTNAME}/-/archive/${PORTNAME}-${DISTVERSION}/ -DISTNAME= ${PORTNAME}-${PORTNAME}-${DISTVERSION} +MASTER_SITES= https://gitlab.com/siesta-project/libraries/${PORTNAME}/-/archive/${DISTVERSION}/ MAINTAINER= yuri@FreeBSD.org COMMENT= Library to compute the exchange and correlation energy and potentials @@ -11,27 +10,30 @@ WWW= https://gitlab.com/siesta-project/libraries/libgridxc LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/COPYING -USES= autoreconf fortran gmake libtool +USES= cmake fortran pkgconfig USE_LDCONFIG= yes -GNU_CONFIGURE= yes +CMAKE_ON= BUILD_SHARED_LIBS -INSTALL_TARGET= install-strip +OPTIONS_SINGLE= MPI +OPTIONS_SINGLE_MPI= NOMPI MPICH OPENMPI +OPTIONS_DEFINE= LIBXC +OPTIONS_DEFAULT= LIBXC MPICH +OPTIONS_SUB= yes -OPTIONS_DEFINE= MPI LIBXC -OPTIONS_DEFAULT= # MPI LIBXC +NOMPI_DESC= Build without parallel processing support -MPI_USES= localbase:ldflags -MPI_CONFIGURE_WITH= mpi=${LOCALBASE} -MPI_VARS= FCFLAGS+="-I${LOCALBASE}/include" LDFLAGS+="-L${LOCALBASE}/lib -lmpifort" -MPI_LDFLAGS= -lmpich -MPI_LIB_DEPENDS= libmpich.so:net/mpich -MPI_BROKEN= https://gitlab.com/siesta-project/libraries/libgridxc/-/issues/15 +MPICH_USES= mpi:mpich +MPICH_CMAKE_ON= -DWITH_MPI=ON +MPICH_VARS= FFLAGS+=-fallow-argument-mismatch + +OPENMPI_USES= mpi:openmpi +OPENMPI_CMAKE_ON= -DWITH_MPI=ON +OPENMPI_VARS= FFLAGS+=-fallow-argument-mismatch LIBXC_DESC= Use libxc for exchange-correlation functionals for DFT -LIBXC_CONFIGURE_WITH= libxc=${LOCALBASE} +LIBXC_CMAKE_BOOL= WITH_LIBXC LIBXC_VARS= FCFLAGS+="-I${LOCALBASE}/include" LDFLAGS+="-L${LOCALBASE}/lib -lxcf90" LIBXC_LIB_DEPENDS= libxc.so:science/libxc -LIBXC_BROKEN= https://gitlab.com/siesta-project/libraries/libgridxc/-/issues/16 .include diff --git a/science/libgridxc/distinfo b/science/libgridxc/distinfo index 8d5f7baeaa2a..38361b759c64 100644 --- a/science/libgridxc/distinfo +++ b/science/libgridxc/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1619224742 -SHA256 (libgridxc-libgridxc-0.9.6.tar.gz) = 3b89ccc02d65729ea2d7cb291ae1d9b53acd65c1fd144e8846362cffb71b114a -SIZE (libgridxc-libgridxc-0.9.6.tar.gz) = 278448 +TIMESTAMP = 1672867830 +SHA256 (libgridxc-1.1.0.tar.gz) = e7883e57a4db2438ee59437740291c06e0cfe1c8ae1901e4001f32312307e46a +SIZE (libgridxc-1.1.0.tar.gz) = 357558 diff --git a/science/libgridxc/files/patch-CMakeLists.txt b/science/libgridxc/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..ed2133ef2420 --- /dev/null +++ b/science/libgridxc/files/patch-CMakeLists.txt @@ -0,0 +1,19 @@ +--- CMakeLists.txt.orig 2023-01-04 21:32:59 UTC ++++ CMakeLists.txt +@@ -128,11 +128,11 @@ install( + DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${module-dir}" + ) + # Package license files +-install( +- FILES +- "COPYING" +- DESTINATION "${CMAKE_INSTALL_DATADIR}/licenses/${PROJECT_NAME}" +-) ++#install( ++# FILES ++# "COPYING" ++# DESTINATION "${CMAKE_INSTALL_DATADIR}/licenses/${PROJECT_NAME}" ++#) + + add_subdirectory("docs") + diff --git a/science/libgridxc/files/patch-config_CMakeLists.txt b/science/libgridxc/files/patch-config_CMakeLists.txt new file mode 100644 index 000000000000..de51fc3b20d4 --- /dev/null +++ b/science/libgridxc/files/patch-config_CMakeLists.txt @@ -0,0 +1,11 @@ +--- config/CMakeLists.txt.orig 2023-01-04 21:36:32 UTC ++++ config/CMakeLists.txt +@@ -10,7 +10,7 @@ endif() + + set( + module-dir +- "${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}" ++ "${PROJECT_NAME}" + ) + set(module-dir "${module-dir}" PARENT_SCOPE) + diff --git a/science/libgridxc/pkg-plist b/science/libgridxc/pkg-plist index 4917f4bef5bd..cdef24a1782d 100644 --- a/science/libgridxc/pkg-plist +++ b/science/libgridxc/pkg-plist @@ -1,16 +1,42 @@ -include/gridxc/debugxc.mod -include/gridxc/gridxc.mod -include/gridxc/gridxc_config.mod -include/gridxc/gridxc_fft_gpfa.mod -include/gridxc/m_atomxc.mod -include/gridxc/m_cellxc.mod -include/gridxc/m_ggaxc.mod -include/gridxc/m_ldaxc.mod -include/gridxc/mesh3d.mod -include/gridxc/xcmod.mod -lib/libgridxc.a +include/libgridxc/gridxc.mod +include/libgridxc/gridxc_alloc.mod +include/libgridxc/gridxc_am05.mod +include/libgridxc/gridxc_array.mod +include/libgridxc/gridxc_atom.mod +include/libgridxc/gridxc_bessph.mod +include/libgridxc/gridxc_cell.mod +include/libgridxc/gridxc_cellsubs.mod +include/libgridxc/gridxc_chkgmx.mod +include/libgridxc/gridxc_config.mod +include/libgridxc/gridxc_debugxc.mod +include/libgridxc/gridxc_fft3d.mod +include/libgridxc/gridxc_fft_gpfa.mod +include/libgridxc/gridxc_fftr.mod +include/libgridxc/gridxc_gga.mod +include/libgridxc/gridxc_gpfa_core_dp.mod +include/libgridxc/gridxc_gpfa_core_sp.mod +include/libgridxc/gridxc_hybrids.mod +include/libgridxc/gridxc_interpolation.mod +include/libgridxc/gridxc_io.mod +include/libgridxc/gridxc_lda.mod +include/libgridxc/gridxc_mesh1d.mod +include/libgridxc/gridxc_mesh3d.mod +include/libgridxc/gridxc_minvec.mod +include/libgridxc/gridxc_moreparallelsubs.mod +include/libgridxc/gridxc_precision.mod +include/libgridxc/gridxc_radfft.mod +include/libgridxc/gridxc_sorting.mod +include/libgridxc/gridxc_sys.mod +include/libgridxc/gridxc_vdwxc.mod +include/libgridxc/gridxc_vv_vdwxc.mod +include/libgridxc/gridxc_walltime.mod +include/libgridxc/gridxc_xcmod.mod +include/libgridxc/gridxc_xwpbe.mod +lib/cmake/libgridxc/libgridxc-config-version.cmake +lib/cmake/libgridxc/libgridxc-config.cmake +lib/cmake/libgridxc/libgridxc-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/libgridxc/libgridxc-targets.cmake lib/libgridxc.so -lib/libgridxc.so.0 -lib/libgridxc.so.0.0.0 +lib/libgridxc.so.1 +lib/libgridxc.so.1.1.0 libdata/pkgconfig/libgridxc.pc -share/org.siesta-project/gridxc.mk