diff --git a/science/mrchem/Makefile b/science/mrchem/Makefile index bbb0f90c7fc7..f7b4cc7fcb29 100644 --- a/science/mrchem/Makefile +++ b/science/mrchem/Makefile @@ -1,58 +1,58 @@ PORTNAME= mrchem DISTVERSIONPREFIX= v -DISTVERSION= 1.1.1 +DISTVERSION= 1.1.2 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= MultiResolution Chemistry WWW= https://github.com/MRChemSoft/mrchem LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/LICENSE BUILD_DEPENDS= nlohmann-json>0:devel/nlohmann-json LIB_DEPENDS= libmrcpp.so:science/mrcpp \ libxcfun.so:science/xcfun USES= cmake:testing compiler:c++14-lang eigen:3 shebangfix USE_GITHUB= yes GH_ACCOUNT= MRChemSoft SHEBANG_FILES= python/mrchem.in tests/*/test OPTIONS_DEFINE= ARCH_FLAGS PYTHON # the Python module also exists in the separate port science/py-mrchem, so it should be off by default here OPTIONS_SINGLE= MPI OPTIONS_SINGLE_MPI= NOMPI MPICH OPENMPI OPTIONS_DEFAULT= MPICH OPTIONS_SUB= yes ARCH_FLAGS_DESC= Enable architecture-specific compiler flags ARCH_FLAGS_CMAKE_BOOL= ENABLE_ARCH_FLAGS NOMPI_DESC= Build without parallel processing support MPICH_USES= mpi:mpich MPICH_CMAKE_ON= -DENABLE_MPI=ON OPENMPI_USES= mpi:openmpi OPENMPI_CMAKE_ON= -DENABLE_MPI=ON OPENMPI_BROKEN= fails to compile with OpenMPI, see https://github.com/MRChemSoft/mrchem/issues/438 PYTHON_USES= python PYTHON_CMAKE_BOOL= BUILD_PYTHON PYTHON_CMAKE_ON= -DPython3_EXECUTABLE=${PYTHON_CMD} \ -DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;} post-install-PYTHON-on: @${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs .include .if !${PORT_OPTIONS:MPYTHON} pre-test: @${ECHO} "tests require the port to be built with PYTHON=ON" && false .endif .include diff --git a/science/mrchem/distinfo b/science/mrchem/distinfo index e59bef9c6664..09b84dff6720 100644 --- a/science/mrchem/distinfo +++ b/science/mrchem/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1670126062 -SHA256 (MRChemSoft-mrchem-v1.1.1_GH0.tar.gz) = 9926778edf8bb49fd4cde513faf6a887800ecf1791d1a71c0edae228ba6da646 -SIZE (MRChemSoft-mrchem-v1.1.1_GH0.tar.gz) = 4234232 +TIMESTAMP = 1674459226 +SHA256 (MRChemSoft-mrchem-v1.1.2_GH0.tar.gz) = b4e74ad5ee89fc5e8a7329474cf0fa93155423f93a1f95c8c2888f7c53e353ea +SIZE (MRChemSoft-mrchem-v1.1.2_GH0.tar.gz) = 4234249 diff --git a/science/py-mrchem/Makefile b/science/py-mrchem/Makefile index 6efb3a4ffcf8..149218f88ffd 100644 --- a/science/py-mrchem/Makefile +++ b/science/py-mrchem/Makefile @@ -1,37 +1,37 @@ PORTNAME= mrchem DISTVERSIONPREFIX= v -DISTVERSION= 1.1.1 +DISTVERSION= 1.1.2 CATEGORIES= science python # chemistry PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= MultiResolution Chemistry WWW= https://github.com/MRChemSoft/mrchem LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/../LICENSE RUN_DEPENDS= mrchem>0:science/mrchem USES= cmake python shebangfix USE_PYTHON= concurrent flavors USE_GITHUB= yes GH_ACCOUNT= MRChemSoft SHEBANG_FILES= mrchem.in ../tests/*/test WRKSRC_SUBDIR= python NO_ARCH= yes CMAKE_ARGS= -DPython3_EXECUTABLE=${PYTHON_CMD} \ -DCMAKE_INSTALL_BINDIR=bin \ -DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;} post-install: @${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs # tests should be run in science/mrchem .include diff --git a/science/py-mrchem/distinfo b/science/py-mrchem/distinfo index c3a9a6b0a050..0c8b840cf1fe 100644 --- a/science/py-mrchem/distinfo +++ b/science/py-mrchem/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1670135720 -SHA256 (MRChemSoft-mrchem-v1.1.1_GH0.tar.gz) = 9926778edf8bb49fd4cde513faf6a887800ecf1791d1a71c0edae228ba6da646 -SIZE (MRChemSoft-mrchem-v1.1.1_GH0.tar.gz) = 4234232 +TIMESTAMP = 1674461720 +SHA256 (MRChemSoft-mrchem-v1.1.2_GH0.tar.gz) = b4e74ad5ee89fc5e8a7329474cf0fa93155423f93a1f95c8c2888f7c53e353ea +SIZE (MRChemSoft-mrchem-v1.1.2_GH0.tar.gz) = 4234249