science/libgridxc: Update 0.9.6 -> 1.1.0; Add options for MPI choices
Change to cmake. PR: 267078 Submitted by: diizzy@ (previous version)
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@ -1,8 +1,7 @@
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PORTNAME= libgridxc
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DISTVERSION= 0.9.6
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DISTVERSION= 1.1.0
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CATEGORIES= science
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MASTER_SITES= https://gitlab.com/siesta-project/libraries/${PORTNAME}/-/archive/${PORTNAME}-${DISTVERSION}/
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DISTNAME= ${PORTNAME}-${PORTNAME}-${DISTVERSION}
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MASTER_SITES= https://gitlab.com/siesta-project/libraries/${PORTNAME}/-/archive/${DISTVERSION}/
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Library to compute the exchange and correlation energy and potentials
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@ -11,27 +10,30 @@ WWW= https://gitlab.com/siesta-project/libraries/libgridxc
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/COPYING
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USES= autoreconf fortran gmake libtool
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USES= cmake fortran pkgconfig
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USE_LDCONFIG= yes
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GNU_CONFIGURE= yes
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CMAKE_ON= BUILD_SHARED_LIBS
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INSTALL_TARGET= install-strip
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OPTIONS_SINGLE= MPI
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OPTIONS_SINGLE_MPI= NOMPI MPICH OPENMPI
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OPTIONS_DEFINE= LIBXC
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OPTIONS_DEFAULT= LIBXC MPICH
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OPTIONS_SUB= yes
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OPTIONS_DEFINE= MPI LIBXC
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OPTIONS_DEFAULT= # MPI LIBXC
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NOMPI_DESC= Build without parallel processing support
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MPI_USES= localbase:ldflags
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MPI_CONFIGURE_WITH= mpi=${LOCALBASE}
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MPI_VARS= FCFLAGS+="-I${LOCALBASE}/include" LDFLAGS+="-L${LOCALBASE}/lib -lmpifort"
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MPI_LDFLAGS= -lmpich
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MPI_LIB_DEPENDS= libmpich.so:net/mpich
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MPI_BROKEN= https://gitlab.com/siesta-project/libraries/libgridxc/-/issues/15
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MPICH_USES= mpi:mpich
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MPICH_CMAKE_ON= -DWITH_MPI=ON
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MPICH_VARS= FFLAGS+=-fallow-argument-mismatch
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OPENMPI_USES= mpi:openmpi
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OPENMPI_CMAKE_ON= -DWITH_MPI=ON
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OPENMPI_VARS= FFLAGS+=-fallow-argument-mismatch
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LIBXC_DESC= Use libxc for exchange-correlation functionals for DFT
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LIBXC_CONFIGURE_WITH= libxc=${LOCALBASE}
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LIBXC_CMAKE_BOOL= WITH_LIBXC
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LIBXC_VARS= FCFLAGS+="-I${LOCALBASE}/include" LDFLAGS+="-L${LOCALBASE}/lib -lxcf90"
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LIBXC_LIB_DEPENDS= libxc.so:science/libxc
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LIBXC_BROKEN= https://gitlab.com/siesta-project/libraries/libgridxc/-/issues/16
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.include <bsd.port.mk>
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@ -1,3 +1,3 @@
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TIMESTAMP = 1619224742
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SHA256 (libgridxc-libgridxc-0.9.6.tar.gz) = 3b89ccc02d65729ea2d7cb291ae1d9b53acd65c1fd144e8846362cffb71b114a
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SIZE (libgridxc-libgridxc-0.9.6.tar.gz) = 278448
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TIMESTAMP = 1672867830
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SHA256 (libgridxc-1.1.0.tar.gz) = e7883e57a4db2438ee59437740291c06e0cfe1c8ae1901e4001f32312307e46a
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SIZE (libgridxc-1.1.0.tar.gz) = 357558
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@ -0,0 +1,19 @@
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--- CMakeLists.txt.orig 2023-01-04 21:32:59 UTC
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+++ CMakeLists.txt
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@@ -128,11 +128,11 @@ install(
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DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${module-dir}"
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)
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# Package license files
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-install(
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- FILES
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- "COPYING"
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- DESTINATION "${CMAKE_INSTALL_DATADIR}/licenses/${PROJECT_NAME}"
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-)
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+#install(
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+# FILES
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+# "COPYING"
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+# DESTINATION "${CMAKE_INSTALL_DATADIR}/licenses/${PROJECT_NAME}"
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+#)
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add_subdirectory("docs")
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@ -0,0 +1,11 @@
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--- config/CMakeLists.txt.orig 2023-01-04 21:36:32 UTC
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+++ config/CMakeLists.txt
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@@ -10,7 +10,7 @@ endif()
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set(
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module-dir
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- "${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
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+ "${PROJECT_NAME}"
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)
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set(module-dir "${module-dir}" PARENT_SCOPE)
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@ -1,16 +1,42 @@
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include/gridxc/debugxc.mod
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include/gridxc/gridxc.mod
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include/gridxc/gridxc_config.mod
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include/gridxc/gridxc_fft_gpfa.mod
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include/gridxc/m_atomxc.mod
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include/gridxc/m_cellxc.mod
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include/gridxc/m_ggaxc.mod
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include/gridxc/m_ldaxc.mod
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include/gridxc/mesh3d.mod
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include/gridxc/xcmod.mod
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lib/libgridxc.a
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include/libgridxc/gridxc.mod
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include/libgridxc/gridxc_alloc.mod
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include/libgridxc/gridxc_am05.mod
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include/libgridxc/gridxc_array.mod
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include/libgridxc/gridxc_atom.mod
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include/libgridxc/gridxc_bessph.mod
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include/libgridxc/gridxc_cell.mod
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include/libgridxc/gridxc_cellsubs.mod
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include/libgridxc/gridxc_chkgmx.mod
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include/libgridxc/gridxc_config.mod
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include/libgridxc/gridxc_debugxc.mod
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include/libgridxc/gridxc_fft3d.mod
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include/libgridxc/gridxc_fft_gpfa.mod
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include/libgridxc/gridxc_fftr.mod
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include/libgridxc/gridxc_gga.mod
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include/libgridxc/gridxc_gpfa_core_dp.mod
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include/libgridxc/gridxc_gpfa_core_sp.mod
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include/libgridxc/gridxc_hybrids.mod
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include/libgridxc/gridxc_interpolation.mod
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include/libgridxc/gridxc_io.mod
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include/libgridxc/gridxc_lda.mod
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include/libgridxc/gridxc_mesh1d.mod
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include/libgridxc/gridxc_mesh3d.mod
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include/libgridxc/gridxc_minvec.mod
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include/libgridxc/gridxc_moreparallelsubs.mod
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include/libgridxc/gridxc_precision.mod
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include/libgridxc/gridxc_radfft.mod
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include/libgridxc/gridxc_sorting.mod
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include/libgridxc/gridxc_sys.mod
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include/libgridxc/gridxc_vdwxc.mod
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include/libgridxc/gridxc_vv_vdwxc.mod
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include/libgridxc/gridxc_walltime.mod
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include/libgridxc/gridxc_xcmod.mod
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include/libgridxc/gridxc_xwpbe.mod
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lib/cmake/libgridxc/libgridxc-config-version.cmake
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lib/cmake/libgridxc/libgridxc-config.cmake
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lib/cmake/libgridxc/libgridxc-targets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/libgridxc/libgridxc-targets.cmake
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lib/libgridxc.so
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lib/libgridxc.so.0
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lib/libgridxc.so.0.0.0
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lib/libgridxc.so.1
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lib/libgridxc.so.1.1.0
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libdata/pkgconfig/libgridxc.pc
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share/org.siesta-project/gridxc.mk
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