diff --git a/math/scalapackfx/Makefile b/math/scalapackfx/Makefile index 250c26315b41..0cd8d4d11e12 100644 --- a/math/scalapackfx/Makefile +++ b/math/scalapackfx/Makefile @@ -1,33 +1,32 @@ PORTNAME= scalapackfx -DISTVERSION= 1.2 -PORTREVISION= 6 +DISTVERSION= 1.3 CATEGORIES= math MAINTAINER= yuri@FreeBSD.org COMMENT= Modern Fortran wrappers around ScaLAPACK routines WWW= https://github.com/dftbplus/scalapackfx LICENSE= BSD2CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR} LIB_DEPENDS= libmpi.so:net/mpich \ libmpifort.so:net/mpich \ libopenblas.so:math/openblas \ libscalapack.so:math/scalapack USES= cmake fortran python:build USE_LDCONFIG= yes USE_GITHUB= yes GH_ACCOUNT= dftbplus CMAKE_ARGS= -DSCALAPACK_LIBRARY=${LOCALBASE} LDFLAGS+= -lscalapack CMAKE_ON= BUILD_SHARED_LIBS do-test: @cd ${WRKSRC}/test && mpirun -n 2 ${BUILD_WRKSRC}/test/test_det .include diff --git a/math/scalapackfx/distinfo b/math/scalapackfx/distinfo index 6c601432d1f3..06c63970d228 100644 --- a/math/scalapackfx/distinfo +++ b/math/scalapackfx/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1689569602 -SHA256 (dftbplus-scalapackfx-1.2_GH0.tar.gz) = 277fd170cfe6b6c67242a2c179494ec48d0daae94eac26f8361ca30aafe71b98 -SIZE (dftbplus-scalapackfx-1.2_GH0.tar.gz) = 82506 +TIMESTAMP = 1778049041 +SHA256 (dftbplus-scalapackfx-1.3_GH0.tar.gz) = 463e2c34485aac81b6e9844aa70601bf5d6271ed32dab0b328a440be8e1ddbea +SIZE (dftbplus-scalapackfx-1.3_GH0.tar.gz) = 86204 diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index 7ec20bac43a2..43f7c258a15c 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,110 +1,110 @@ PORTNAME= dftbplus DISTVERSION= 24.1 -PORTREVISION= 9 +PORTREVISION= 10 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations WWW= https://dftbplus.org/ LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility) BROKEN_aarch64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack \ libopenblas.so:math/openblas RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} TEST_DEPENDS= bash:shells/bash USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix USE_LDCONFIG= yes SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp SHEBANG_GLOB= *.py *.sh USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ dftd4:dftd4:056491b:dftd4_dftd4/external/dftd4/origin TEST_TARGET= test BINARY_ALIAS= git=false CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack BINARY_ALIAS= git=false python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPIX PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPIX PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE OPTIONS_SUB= yes ARPACK_DESC= Build with ARPACK for large eigenvalue problems ARPACK_CMAKE_BOOL= WITH_ARPACK ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng@mpich ARPACK_PREVENTS= MPIX # ARPACK is only used in a single-core application CHIMES_DESC= Build with ChIMES CHIMES_CMAKE_BOOL= WITH_CHIMES CHIMES_LIB_DEPENDS= libchimescalc.so:science/chimes-calculator DFTD3_DESC= Build with s-dft3 DFTD3_CMAKE_BOOL= WITH_SDFTD3 DFTD3_LIB_DEPENDS= libs-dftd3.so:science/simple-dftd3 \ libmctc-lib.so:science/mctc-lib \ libmstore.so:science/mstore \ libtoml-f.so:textproc/toml-f # binaries not linked with libtoml-f.so, see https://github.com/dftbplus/dftbplus/issues/1040 MBD_DESC= Build with many-body-dispersion support MBD_CMAKE_BOOL= WITH_MBD MBD_LIB_DEPENDS= libmbd.so:science/libmbd MPIX_DESC= MPI (Message Passing Interface) support # the MPI option name causes failure in MPI_USES=mpi:openmpi MPIX_CMAKE_BOOL= WITH_MPI MPIX_USES= mpi:mpich MPIX_LIB_DEPENDS= libmpich.so:net/mpich \ libmpifx.so:net/mpifx \ libscalapack.so:math/scalapack \ libscalapackfx.so:math/scalapackfx MPIX_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so PLUMED_DESC= Do metadynamics via the PLUMED2 library PLUMED_CMAKE_BOOL= WITH_PLUMED PLUMED_LIB_DEPENDS= libplumed.so:science/plumed POISSON_DESC= Include Poisson-solver POISSON_CMAKE_BOOL= WITH_POISSON PYTHON_USES= python PYTHON_CMAKE_BOOL= WITH_PYTHON PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931 SOCKETS_DESC= Build with sockets library SOCKETS_CMAKE_BOOL= WITH_SOCKETS SOCKETS_BINARY_ALIAS= gcc=${CC} TBLITE_DESC= Include xTB support via tblite TBLITE_CMAKE_BOOL= WITH_TBLITE TBLITE_BROKEN= fails to build, see https://github.com/dftbplus/dftbplus/issues/1041 TRANSPORT_DESC= Transport via libNEGF TRANSPORT_CMAKE_BOOL= WITH_TRANSPORT TRANSPORT_LIB_DEPENDS= libnegf.so:science/libnegf \ libmpi.so:net/mpich \ libmpifx.so:net/mpifx .include .if ${GCC_DEFAULT} >= 10 # workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/CHARACTER(*)). # in theory, this should set FCFLAGS, but the port does not conform FFLAGS+= -fallow-argument-mismatch .endif # 5 tests fail, see https://github.com/dftbplus/dftbplus/issues/1474 .include