diff --git a/science/elk/Makefile b/science/elk/Makefile index e6d760e394d3..950e2246ae4f 100644 --- a/science/elk/Makefile +++ b/science/elk/Makefile @@ -1,85 +1,84 @@ PORTNAME= elk -DISTVERSION= 10.3.12 -PORTREVISION= 4 +DISTVERSION= 10.9.5 CATEGORIES= science MASTER_SITES= SF/${PORTNAME} PKGNAMESUFFIX= -chemistry DIST_SUBDIR= ${PORTNAME}${PKGNAMESUFFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= All-electron full-potential linearised augmented-planewave code WWW= http://elk.sourceforge.net/ LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING LIB_DEPENDS= libblas.so:math/blas \ libblis.so:math/blis \ libfftw3.so:math/fftw3 \ libfftw3f.so:math/fftw3-float \ liblapack.so:math/lapack \ libopenblas.so:math/openblas \ libwannier.so:science/wannier90 \ libxc.so:science/libxc USES= fortran gmake tar:tgz BINARY_ALIAS= make=${GMAKE} LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so OPTIONS_DEFINE= DOCS EXAMPLES NATIVE OPENMP OPTIONS_RADIO= MPI OPTIONS_RADIO_MPI= MPICH OPENMPI OPTIONS_DEFAULT= OPENMP MPICH PARALLEL_DESC= Enable parallelizations: NATIVE_MAKE_ARGS= FFLAGS="${FFLAGS} -march=native -mtune=native" NATIVE_VARS= FFLAGS="-march=native -mtune=native" OPENMP_VARS= OPENMP_FLAGS=-fopenmp MPICH_USES= mpi:mpich MPICH_MAKE_ARGS= F90=${MPIF90} OPENMPI_USES= mpi:openmpi OPENMPI_MAKE_ARGS= F90=${MPIF90} PORTDOCS= * PORTEXAMPLES= * MAKE_JOBS_UNSAFE= yes PLIST_FILES= bin/${PORTNAME} .include .if ${GCC_DEFAULT} >= 10 # workaround for Type mismatch in argument 'cc' at (1); passed COMPLEX(8) to REAL(8) FCFLAGS+= -fallow-argument-mismatch .endif post-patch: @${SED} 's|%%GMAKE%%|${GMAKE}|; s|%%FC%%|${FC}|; \ s|%%FCFLAGS%%|${FCFLAGS}|; \ s|%%OPENMP_FLAGS%%|${OPENMP_FLAGS}|' \ < ${FILESDIR}/make.inc.in \ > ${WRKSRC}/make.inc do-install: ${INSTALL_PROGRAM} ${WRKSRC}/src/${PORTNAME} ${STAGEDIR}${PREFIX}/bin do-install-DOCS-on: @${MKDIR} ${STAGEDIR}${DOCSDIR} ${INSTALL_DATA} ${WRKSRC}/docs/*.pdf ${STAGEDIR}${DOCSDIR} do-install-EXAMPLES-on: @${MKDIR} ${STAGEDIR}${EXAMPLESDIR} cd ${WRKSRC}/examples && ${COPYTREE_SHARE} . ${STAGEDIR}${EXAMPLESDIR} do-test: # several tests fail, see https://sourceforge.net/p/elk/discussion/897822/thread/5d7862dd8b/ @cd ${WRKSRC}/tests && ./test.sh # 1 test (test_024) fails, reported to dewhurst@mpi-halle.mpg.de on 2026-06-26 (before was: see https://sourceforge.net/p/elk/discussion/897820/thread/f7b5859624/) .include diff --git a/science/elk/distinfo b/science/elk/distinfo index 42fed1f772d8..6b3737745bce 100644 --- a/science/elk/distinfo +++ b/science/elk/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1737700327 -SHA256 (elk-chemistry/elk-10.3.12.tgz) = c230e2c128733a0f92b8001001181fb9cd44913a8c86e05092c5f177db3664ca -SIZE (elk-chemistry/elk-10.3.12.tgz) = 2913319 +TIMESTAMP = 1776702232 +SHA256 (elk-chemistry/elk-10.9.5.tgz) = 6fb67799a3d8ab612565c468098f69d104b57195c6dfb30b7b1862af9cdd552a +SIZE (elk-chemistry/elk-10.9.5.tgz) = 2934079 diff --git a/science/elk/files/make.inc.in b/science/elk/files/make.inc.in index 5924e49551e7..39a9f2cec1be 100644 --- a/science/elk/files/make.inc.in +++ b/science/elk/files/make.inc.in @@ -1,125 +1,124 @@ MAKE = %%GMAKE%% AR = ar # Elk requires BLAS/LAPACK and fast Fourier transform (FFT) libraries. # We recommend using optimised, mutithreaded BLAS/LAPACK libaries such as those # provided by the Intel Math Kernel Library (MKL), OpenBLAS or BLIS. # Elk can use either the Fastest Fourier Transform in the West (FFTW) or the # MKL FFT. Both single and double precision versions of the FFT are needed. #------------------------------------------------------------------------------# # Libraries # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------- SRC_MKL = mkl_stub.f90 # To enable MKL multithreaded parallelism, uncomment the following line and link # with the MKL library. #SRC_MKL = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_OBLAS = oblas_stub.f90 # To enable OpenBLAS multithreaded parallelism, uncomment the following line and # link with the OpenBLAS library. #SRC_OBLAS = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_BLIS = blis_stub.f90 # To enable BLIS multithreaded parallelism, uncomment the following line and # link with the BLIS library. #SRC_BLIS = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # If your compiler does *not* support the Message Passing Interface (MPI) then # uncomment the line below. #SRC_MPI = mpi_stub.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # Elk supports two FFT libraries: # Fastest Fourier Transform in the West (FFTW) # Intel Math Kernel Library (MKL) Fast Fourier Transform # # FFTW is enabled by default with: SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 # # To enable MKL FFT instead, copy mkl_dfti.f90 to the elk/src directory and # uncomment the line below. #SRC_FFT = mkl_dfti.f90 zfftifc_mkl.f90 cfftifc_mkl.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_LIBXC = libxcifc_stub.f90 # To enable Libxc first download and compile version 5.x of the library. Next # copy the files libxcf90.a and libxc.a to the elk/src directory and uncomment # the following lines. -LIB_LIBXC = -lxcf90 -lxc +LIB_LIBXC = -lxcf03 -lxc SRC_LIBXC = libxcf03.f90 libxcifc.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_W90S = w90_stub.f90 # To enable the Wannier90 library copy libwannier.a to the elk/src directory and # uncomment the following lines. #SRC_W90S = #LIB_W90 = libwannier.a #------------------------------------------------------------------------------- #------------------------------------------------------------------------------# # Compilers # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------- # Intel MPI Fortran version 18 and later. #F90 = %%FC%% #F90_OPTS = -O3 %%OPENMP_FLAGS%% %%FCFLAGS%% #F90_LIB = -liomp5 -lpthread -lm -ldl #SRC_MKL = #AR = xiar #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- -# GNU Fortran compiler with MKL. +# GNU Fortran compiler with system BLAS/LAPACK and FFTW. F90 = F90_OPTS = $(FFLAGS) -Ofast -fomit-frame-pointer -fopenmp -ffpe-summary=none -fallow-argument-mismatch F90_LIB = -llapack -lblas -lfftw3 -lfftw3f -pthread -SRC_MKL = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran compiler with OpenBLAS, LAPACK and FFTW #F90 = mpif90 #F90_OPTS = -Ofast -march=native -mtune=native -fomit-frame-pointer -fopenmp -ffpe-summary=none -fallow-argument-mismatch #F90_LIB = -lopenblas -llapack -lfftw3 #SRC_OBLAS = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # Intel Fortran debugging and profiling options. #F90 = mpiifort #F90_OPTS = -O3 -qopenmp -mkl=parallel -pg #F90_LIB = -liomp5 -lpthread -lm -ldl #SRC_MKL = #AR = ar #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran debugging options. #F90 = gfortran #F90_OPTS = -O3 -Wunused -fopenmp #F90_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lpthread #SRC_MKL = #SRC_MPI = mpi_stub.f90 #------------------------------------------------------------------------------- diff --git a/science/elk/files/patch-src_Makefile b/science/elk/files/patch-src_Makefile deleted file mode 100644 index b945702d98cb..000000000000 --- a/science/elk/files/patch-src_Makefile +++ /dev/null @@ -1,11 +0,0 @@ ---- src/Makefile.orig 2025-01-24 06:32:12 UTC -+++ src/Makefile -@@ -97,7 +97,7 @@ SRC_main1 = \ - hflocal.f90 match.f90 genvsig.f90 zpotcoul.f90 cpotcoul.f90 clebgor.f90 \ - wigner3j.f90 zfmtftoc.f90 writeefield.f90 potcoul.f90 eveqnfvz.f90 \ - rfmtint.f90 zfmtint.f90 rbsht.f90 rfsht.f90 olprad.f90 checkrst.f90 \ -- writegsvars.f90 trimrfg.f90 -+ writegsvars.f90 trimrfg.f90 mkl_stub.f90 - - SRC_main = $(SRC_main0) $(SRC_main1) -