Index: head/science/nwchem/Makefile =================================================================== --- head/science/nwchem/Makefile (revision 552385) +++ head/science/nwchem/Makefile (revision 552386) @@ -1,61 +1,61 @@ # $FreeBSD$ PORTNAME= nwchem DISTVERSIONPREFIX= v -DISTVERSION= 7.0.1 +DISTVERSION= 7.0.2 DISTVERSIONSUFFIX= -release CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software LICENSE= ECL20 LICENSE_NAME= Educational Community License (ECL) 2.0 LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libga.so:devel/ga \ libmpich.so:net/mpich RUN_DEPENDS= nwchem-data>0:science/nwchem-data USES= fortran gmake perl5 shebangfix SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* config/64_to_32 SHEBANG_GLOB= *.sh USE_GITHUB= yes GH_ACCOUNT= nwchemgit USE_PERL5= build MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} PLIST_FILES= bin/nwchem etc/nwchemrc post-extract: @${RM} ${WRKSRC}/atomscf/src.orig post-patch: @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F pre-build: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc ${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX${ARCH_64BIT}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME} do-test: @cd ${WRKSRC}/../QA && NWCHEM_TOP=${WRKSRC}/.. NWCHEM_TARGET=LINUX64 ./doqmtests.mpi .include Index: head/science/nwchem/distinfo =================================================================== --- head/science/nwchem/distinfo (revision 552385) +++ head/science/nwchem/distinfo (revision 552386) @@ -1,3 +1,3 @@ -TIMESTAMP = 1602250173 -SHA256 (nwchemgit-nwchem-v7.0.1-release_GH0.tar.gz) = b68b36647855eb2038471412a1d4c955e3a417c2abc7851b0bfcfbf1ee8e4fde -SIZE (nwchemgit-nwchem-v7.0.1-release_GH0.tar.gz) = 189085719 +TIMESTAMP = 1602740783 +SHA256 (nwchemgit-nwchem-v7.0.2-release_GH0.tar.gz) = d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271 +SIZE (nwchemgit-nwchem-v7.0.2-release_GH0.tar.gz) = 189083916 Index: head/science/nwchem/pkg-descr =================================================================== --- head/science/nwchem/pkg-descr (revision 552385) +++ head/science/nwchem/pkg-descr (revision 552386) @@ -1,15 +1,15 @@ NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: * Biomolecules, nanostructures, and solid-state * From quantum to classical, and all combinations * Ground and excited-states * Gaussian basis functions or plane-waves * Scaling from one to thousands of processors -* Properties and relativistic effects +* Properties and relativistic effects WWW: https://nwchemgit.github.io/