diff --git a/math/dbcsr/Makefile b/math/dbcsr/Makefile index 3809fcc11e17..8fde66dce0ee 100644 --- a/math/dbcsr/Makefile +++ b/math/dbcsr/Makefile @@ -1,59 +1,61 @@ PORTNAME= dbcsr DISTVERSIONPREFIX= v -DISTVERSION= 2.8.0 -PORTREVISION= 3 +DISTVERSION= 2.9.1 CATEGORIES= math MAINTAINER= yuri@FreeBSD.org COMMENT= Distributed Block Compressed Sparse Row matrix library -WWW= https://www.cp2k.org/dbcsr +WWW= https://www.cp2k.org/dbcsr \ + https://github.com/cp2k/dbcsr LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/LICENSE .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR} USES= blaslapack:openblas cmake:noninja,testing compiler:c++14-lang fortran \ python:build USE_GCC= yes # OpenMP is used from both Fortan and C code, therefore C code should be compiled with GCC, otherwise it fails at run-time (same in cp2k) USE_LDCONFIG= yes USE_GITHUB= yes GH_ACCOUNT= cp2k FFLAGS+= -D__NO_STATM_ACCESS # disable /proc/self/statm access LDFLAGS+= -lopenblas CMAKE_ON= BUILD_SHARED_LIBS CMAKE_OFF= BUILD_TESTING WITH_EXAMPLES CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" -DPython_EXECUTABLE=${PYTHON_CMD} BINARY_ALIAS= git=false # with git sonames get messed up OPTIONS_DEFINE= C_API MPIX OPENMP # libxsmm is supposed to be supported, but cmake build lacks the corresponding option: https://github.com/cp2k/dbcsr/issues/73 OPTIONS_DEFAULT= C_API MPIX OPENMP OPTIONS_SUB= yes MPIX_DESC= Enable MPI MPIX_CMAKE_BOOL= USE_MPI USE_MPI_F08 MPIX_USES= mpi:mpich OPENMP_CMAKE_BOOL= USE_OPENMP C_API_DESC= Build the C API library C_API_CMAKE_BOOL= WITH_C_API C_API_IMPLIES= MPIX # the ISO_C_BINDINGS require MPI unconditionally .include . if ${GCC_DEFAULT} >= 10 CMAKE_ARGS+= -DCMAKE_Fortran_FLAGS="${FFLAGS} -fallow-argument-mismatch" # -fallow-argument-mismatch is a workaround of https://github.com/cp2k/dbcsr/issues/387 for gcc10+ . else CMAKE_ARGS+= -DCMAKE_Fortran_FLAGS="${FFLAGS}" . endif +# tests as of 2.9.1: 100% tests passed, 0 tests failed out of 19 + .include diff --git a/math/dbcsr/distinfo b/math/dbcsr/distinfo index 1af4e92c0d7f..82c66f7485fd 100644 --- a/math/dbcsr/distinfo +++ b/math/dbcsr/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1733992695 -SHA256 (cp2k-dbcsr-v2.8.0_GH0.tar.gz) = 470470338fb840776fbe6991e718699d879936d2f7a3f60af4df0aaaa99ca258 -SIZE (cp2k-dbcsr-v2.8.0_GH0.tar.gz) = 2621804 +TIMESTAMP = 1779773421 +SHA256 (cp2k-dbcsr-v2.9.1_GH0.tar.gz) = 5cc9e9f41cf58697374baf7a45326e26860a755aecf22a7c9333152ec09fe7bd +SIZE (cp2k-dbcsr-v2.9.1_GH0.tar.gz) = 2635687 diff --git a/math/dbcsr/pkg-plist b/math/dbcsr/pkg-plist index 46fb1eb4c8e6..a4cff46b396c 100644 --- a/math/dbcsr/pkg-plist +++ b/math/dbcsr/pkg-plist @@ -1,14 +1,14 @@ %%C_API%%include/dbcsr.h include/dbcsr_api.mod %%C_API%%include/dbcsr_tensor.h include/dbcsr_tensor_api.mod lib/cmake/dbcsr/DBCSRConfig.cmake lib/cmake/dbcsr/DBCSRConfigVersion.cmake lib/cmake/dbcsr/DBCSRTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/dbcsr/DBCSRTargets.cmake lib/libdbcsr.so -lib/libdbcsr.so.2.8 -lib/libdbcsr.so.2.8.0 +lib/libdbcsr.so.2.9 +lib/libdbcsr.so.2.9.1 %%C_API%%lib/libdbcsr_c.so -%%C_API%%lib/libdbcsr_c.so.2.8 -%%C_API%%lib/libdbcsr_c.so.2.8.0 +%%C_API%%lib/libdbcsr_c.so.2.9 +%%C_API%%lib/libdbcsr_c.so.2.9.1 diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index e2bf2bc463a6..6d0e55cdd98d 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,75 +1,75 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v DISTVERSION= 2026.1 -PORTREVISION= 2 +PORTREVISION= 3 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package WWW= https://www.cp2k.org/ \ https://github.com/cp2k/cp2k LICENSE= GPLv2+ LICENSE_FILE= ${WRKSRC}/LICENSE .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR} LIB_DEPENDS= libdbcsr.so:math/dbcsr \ libfftw3.so:math/fftw3 \ libopenblas.so:math/openblas RUN_DEPENDS= cp2k-data>0:science/cp2k-data TEST_DEPENDS= bash:shells/bash USES= cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2 USE_GCC= yes # OpenMP is used from both Fortan and C code, therefore C code should be compiled with GCC, otherwise it fails at run-time (same in dbcsr) USE_GITHUB= yes SHEBANG_GLOB= *.py GCC_VERSION= ${GCC_DEFAULT} MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \ DATA_DIR=${DATADIR} FFLAGS+= -D__NO_STATM_ACCESS BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= LIBINT MPIX OPTIONS_DEFAULT= MPIX # LIBINT LIBINT_DESC= Use libint to evaluate integrals LIBINT_CMAKE_BOOL= CP2K_USE_LIBINT2 LIBINT_LIB_DEPENDS= libint2.so:science/libint2 LIBINT_BROKEN= missing fortran support MPIX_DESC= Enable MPI MPIX_CMAKE_BOOL= CP2K_USE_MPI MPIX_USES= mpi:mpich MPIX_LIB_DEPENDS= libscalapack.so:math/scalapack MPIX_VARS= EXE_VERSION=psmp MPIX_VARS_OFF= EXE_VERSION=ssmp PLIST_SUB= SUFFIX=.${EXE_VERSION} do-test: install @cd ${WRKSRC}/ && \ ${SETENV} ${MAKE_ENV} CP2K_STEM=${PREFIX}/bin/cp2k \ ./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION} # build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md # tests as of 2026.1: # Number of FAILED tests 0 # Number of WRONG tests 0 # Number of CORRECT tests 3038 # Total number of tests 3038 # # Summary: correct: 3038 / 3038; 20min # Status: OK .include diff --git a/science/latte/Makefile b/science/latte/Makefile index 058d1812de6e..da1948853d27 100644 --- a/science/latte/Makefile +++ b/science/latte/Makefile @@ -1,51 +1,51 @@ PORTNAME= latte DISTVERSIONPREFIX= v DISTVERSION= 1.2.2 -PORTREVISION= 7 +PORTREVISION= 8 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry: Density functional tight binding molecular dynamics WWW= https://github.com/lanl/LATTE LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/LICENSE_GPL-2.0 USES= blaslapack:openblas cmake:noninja fortran shebangfix SHEBANG_FILES= tests/run_test.sh USE_GITHUB= yes GH_ACCOUNT= lanl GH_PROJECT= ${PORTNAME:tu} USE_LDCONFIG= yes CMAKE_SOURCE_PATH= ${WRKSRC}/cmake CMAKE_ON= BUILD_SHARED_LIBS CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" OPTIONS_DEFINE= DBCSR OPENMP MPI # TODO PROGRESS needs to be ported OPTIONS_DEFAULT= OPENMP MPI DBCSR_DESC= Use distributed block compressed sparse row matrix library DBCSR_CMAKE_BOOL= DBCSR_OPT DBCSR_LIB_DEPENDS= libdbcsr.so:math/dbcsr DBCSR_BROKEN= see https://github.com/lanl/LATTE/issues/92 OPENMP_CMAKE_BOOL= OPENMP MPI_CMAKE_BOOL= DO_MPI MPI_LIB_DEPENDS= libmpi_cxx.so:net/openmpi4 MPI_LDFLAGS= ${LOCALBASE}/mpi/openmpi/lib/libmpi_mpifh.so MPI_PLIST_FILES= bin/LATTE_MPI_DOUBLE MPI_PLIST_FILES_OFF= bin/LATTE_DOUBLE CONFLICTS_INSTALL= latte-integrale .include .if ${GCC_DEFAULT} >= 10 # workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). # in theory, this should set FCFLAGS, but the port does not conform FFLAGS+= -fallow-argument-mismatch .endif .include