diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index 272e2b4c0495..717a9386b38e 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,110 +1,111 @@ PORTNAME= dftbplus DISTVERSION= 22.1 +PORTREVISION= 1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations 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 BROKEN_FreeBSD_12_powerpc= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_12_powerpc64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_13_powerpc= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_13_powerpc64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_13_powerpc64le= 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= ${PYNUMPY} TEST_DEPENDS= bash:shells/bash USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix USE_LDCONFIG= yes SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp SHEBANG_GLOB= *.py *.sh USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \ grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin TEST_TARGET= test BINARY_ALIAS= git=false CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPI PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPI 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 ARPACK_PREVENTS= MPI # 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 MPI_CMAKE_BOOL= WITH_MPI MPI_LIB_DEPENDS= libmpich.so:net/mpich \ libmpifx.so:net/mpifx \ libscalapack.so:math/scalapack \ libscalapackfx.so:math/scalapackfx MPI_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 .include diff --git a/science/simple-dftd3/Makefile b/science/simple-dftd3/Makefile index 9a1f6f1ece6d..2bc5817146c4 100644 --- a/science/simple-dftd3/Makefile +++ b/science/simple-dftd3/Makefile @@ -1,30 +1,31 @@ PORTNAME= simple-dftd3 DISTVERSIONPREFIX= v DISTVERSION= 0.6.0 +PORTREVISION= 1 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Reimplementation of the DFT-D3 program LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_aarch64= cannot open module file 'ieee_arithmetic.mod' for reading at (1): No such file or directory BUILD_DEPENDS= mstore>0:science/mstore LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ libopenblas.so:math/openblas \ libtoml-f.so:textproc/toml-f USES= cmake:testing fortran USE_LDCONFIG= yes USE_GITHUB= yes GH_ACCOUNT= awvwgk CMAKE_ON= BUILD_SHARED_LIBS post-patch: # see https://github.com/toml-f/toml-f/issues/51 @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt .include diff --git a/science/tblite/Makefile b/science/tblite/Makefile index a4fc0c97b56d..8c911f595f4a 100644 --- a/science/tblite/Makefile +++ b/science/tblite/Makefile @@ -1,33 +1,34 @@ PORTNAME= tblite DISTVERSIONPREFIX= v DISTVERSION= 0.2.1 +PORTREVISION= 1 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Light-weight tight-binding framework LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif BUILD_DEPENDS= mstore>0:science/mstore # unclear if this is really needed LIB_DEPENDS= libdftd4.so:science/dftd4 \ libmctc-lib.so:science/mctc-lib \ libmulticharge.so:science/multicharge \ libopenblas.so:math/openblas \ libs-dftd3.so:science/simple-dftd3 \ libtoml-f.so:textproc/toml-f USES= cmake:testing fortran USE_GITHUB= yes USE_LDCONFIG= yes CMAKE_ON= BUILD_SHARED_LIBS post-patch: # see https://github.com/toml-f/toml-f/issues/51 @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt .include diff --git a/textproc/toml-f/Makefile b/textproc/toml-f/Makefile index 51589786152f..dca5d918e27b 100644 --- a/textproc/toml-f/Makefile +++ b/textproc/toml-f/Makefile @@ -1,21 +1,22 @@ PORTNAME= toml-f DISTVERSIONPREFIX= v -DISTVERSION= 0.2.3 +DISTVERSION= 0.3.0 CATEGORIES= textproc MAINTAINER= yuri@FreeBSD.org COMMENT= TOML parser for data serialization and deserialization in Fortran LICENSE= MIT LICENSE_FILE= ${WRKSRC}/LICENSE-MIT USES= cmake:testing fortran USE_GITHUB= yes USE_LDCONFIG= yes CMAKE_ON= BUILD_SHARED_LIBS +CMAKE_TESTING_ON= FREEBSD_BUILD_TESTS post-patch: # see https://github.com/toml-f/toml-f/issues/51 @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt .include diff --git a/textproc/toml-f/distinfo b/textproc/toml-f/distinfo index 3a8f51c8ebe1..d9c9ec6edc59 100644 --- a/textproc/toml-f/distinfo +++ b/textproc/toml-f/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1649822252 -SHA256 (toml-f-toml-f-v0.2.3_GH0.tar.gz) = 679e36daf1be40e187e3488e6aa44e33e27dd426ba1947f816563d20d063e02a -SIZE (toml-f-toml-f-v0.2.3_GH0.tar.gz) = 94058 +TIMESTAMP = 1659543682 +SHA256 (toml-f-toml-f-v0.3.0_GH0.tar.gz) = dff1bf3466ff346d2dee24440d1a4728e71051fe34d5c282b6ce7e6dc3ce0de9 +SIZE (toml-f-toml-f-v0.3.0_GH0.tar.gz) = 408857 diff --git a/textproc/toml-f/pkg-plist b/textproc/toml-f/pkg-plist index 712e767a216c..35257702d870 100644 --- a/textproc/toml-f/pkg-plist +++ b/textproc/toml-f/pkg-plist @@ -1,35 +1,40 @@ include/toml-f/tomlf.mod include/toml-f/tomlf_all.mod include/toml-f/tomlf_build.mod include/toml-f/tomlf_build_array.mod include/toml-f/tomlf_build_keyval.mod include/toml-f/tomlf_build_merge.mod +include/toml-f/tomlf_build_path.mod include/toml-f/tomlf_build_table.mod include/toml-f/tomlf_constants.mod include/toml-f/tomlf_datetime.mod include/toml-f/tomlf_de.mod -include/toml-f/tomlf_de_character.mod -include/toml-f/tomlf_de_tokenizer.mod +include/toml-f/tomlf_de_abc.mod +include/toml-f/tomlf_de_context.mod +include/toml-f/tomlf_de_lexer.mod +include/toml-f/tomlf_de_parser.mod +include/toml-f/tomlf_de_token.mod +include/toml-f/tomlf_diagnostic.mod include/toml-f/tomlf_error.mod include/toml-f/tomlf_ser.mod include/toml-f/tomlf_structure.mod include/toml-f/tomlf_structure_base.mod include/toml-f/tomlf_structure_vector.mod +include/toml-f/tomlf_terminal.mod include/toml-f/tomlf_type.mod include/toml-f/tomlf_type_array.mod include/toml-f/tomlf_type_keyval.mod include/toml-f/tomlf_type_table.mod include/toml-f/tomlf_type_value.mod include/toml-f/tomlf_utils.mod -include/toml-f/tomlf_utils_convert.mod +include/toml-f/tomlf_utils_io.mod include/toml-f/tomlf_utils_sort.mod -include/toml-f/tomlf_utils_verify.mod include/toml-f/tomlf_version.mod lib/cmake/toml-f/toml-f-config-version.cmake lib/cmake/toml-f/toml-f-config.cmake lib/cmake/toml-f/toml-f-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/toml-f/toml-f-targets.cmake lib/libtoml-f.so lib/libtoml-f.so.0 -lib/libtoml-f.so.0.2.3 +lib/libtoml-f.so.0.3.0 libdata/pkgconfig/toml-f.pc