diff --git a/science/nwchem-data/Makefile b/science/nwchem-data/Makefile index e52c446ec9df..e119e3dfd9ca 100644 --- a/science/nwchem-data/Makefile +++ b/science/nwchem-data/Makefile @@ -1,35 +1,35 @@ PORTNAME= nwchem-data DISTVERSIONPREFIX= v -DISTVERSION= 7.3.0 +DISTVERSION= 7.3.1 DISTVERSIONSUFFIX= -release CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Data for NWChem, the computational chemistry software WWW= https://nwchemgit.github.io/ 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 USE_GITHUB= yes GH_ACCOUNT= nwchemgit GH_PROJECT= nwchem WRKSRC_SUBDIR= src DATADIR= ${PREFIX}/share/nwchem NO_BUILD= yes NO_ARCH= yes do-install: cd ${WRKSRC}/basis && ${COPYTREE_SHARE} libraries ${STAGEDIR}${DATADIR} cd ${WRKSRC} && ${COPYTREE_SHARE} data ${STAGEDIR}${DATADIR} @${MKDIR} ${STAGEDIR}${DATADIR}/libraryps .for d in development_psps HGH_LDA library1 library2 ofpw_default paw_default pspw_default pspw_new pspw_old Spin_Orbit TETER TM cd ${WRKSRC}/nwpw/libraryps && ${COPYTREE_SHARE} ${d} ${STAGEDIR}${DATADIR}/libraryps/ .endfor .include diff --git a/science/nwchem-data/distinfo b/science/nwchem-data/distinfo index 1e12361d7a92..fd9ca5e51be4 100644 --- a/science/nwchem-data/distinfo +++ b/science/nwchem-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1762147577 -SHA256 (nwchemgit-nwchem-v7.3.0-release_GH0.tar.gz) = 42148e705956113bf6082d5e5520927a09f51a4309e19b6bde69d65c01a6367d -SIZE (nwchemgit-nwchem-v7.3.0-release_GH0.tar.gz) = 216145612 +TIMESTAMP = 1762669902 +SHA256 (nwchemgit-nwchem-v7.3.1-release_GH0.tar.gz) = 394d1cef35350896ef16e365b073055239b1294cc21b4cc6bae27b401cc8f1d4 +SIZE (nwchemgit-nwchem-v7.3.1-release_GH0.tar.gz) = 216407355 diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index bcf73b0c428a..ea8db7bb6730 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,121 +1,121 @@ PORTNAME= nwchem #DISTVERSIONPREFIX= v -DISTVERSION= 7.3.0 -DISTVERSIONSUFFIX= -release.revision-e60d3d90-src.2025-10-24 +DISTVERSION= 7.3.1 +DISTVERSIONSUFFIX= -release.revision-23c3b41b-src.2025-11-06 CATEGORIES= science MASTER_SITES= https://github.com/nwchemgit/nwchem/releases/download/v${DISTVERSION}-release/ \ https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/:dft3 \ https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/:libxc DISTFILES= ${PORTNAME}-${DISTVERSION}${DISTVERSIONSUFFIX}${EXTRACT_SUFX} \ dftd3.tgz:dft3 \ libxc-${LIBXC_VERSION}.tar.gz:libxc DIST_SUBDIR= ${PORTNAME}-${PORTVERSION} EXTRACT_ONLY= ${DISTNAME}.tar.gz MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software WWW= https://nwchemgit.github.io/ \ https://github.com/nwchemgit/nwchem 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 BROKEN_aarch64= fails to build: gfortran10: error: unrecognized command-line option '-m64' BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libga.so:devel/ga \ libhwloc.so:devel/hwloc2 \ libscalapack.so:math/scalapack RUN_DEPENDS= nwchem-data>0:science/nwchem-data TEST_DEPENDS= bash:shells/bash USES= cmake:indirect fortran gettext-runtime gmake perl5 pkgconfig USE_PERL5= build #USE_GITHUB= yes #GH_ACCOUNT= nwchemgit WRKSRC= ${WRKDIR}/${PORTNAME}-${DISTVERSION} MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} MAKE_ARGS= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} BINARY_ALIAS+= make=${GMAKE} # only for LIBXC PLIST_FILES= bin/nwchem etc/nwchemrc LIBXC_VERSION= 7.0.0 # from src/libext/libxc/build_libxc.sh MAKE_ENV+= SCALAPACK_LIB=${PREFIX}/lib/libscalapack.so \ SCALAPACK_SIZE=8 OPTIONS_DEFINE= LIBXC PYTHON # more potential optional dependencies are listed in src/libext/GNUmakefile OPTIONS_DEFAULT= LIBXC PYTHON BLAS_SIZE_4 MPICH # the MPI default should be the same as for the MPI option in math/scalapack and devel/ga OPTIONS_RADIO= BLAS_SIZE MPI OPTIONS_RADIO_BLAS_SIZE= BLAS_SIZE_4 BLAS_SIZE_8 # should be the same choice as in devel/ga and math/blas or math/openblasblas OPTIONS_RADIO_MPI= NOMPI MPICH OPENMPI BLAS_SIZE_DESC= BLAS_SIZE value to use during build (should be same as in devel/ga) BLAS_SIZE_4_DESC= BLAS_SIZE=4 BLAS_SIZE_4_MAKE_ARGS= BLAS_SIZE=4 BLAS_SIZE_8_BROKEN= SEGVs on many examples, possibly due to the need to compile blas or openblas with the 8-byte-integers option BLAS_SIZE_8_DESC= BLAS_SIZE=8 BLAS_SIZE_8_MAKE_ARGS= BLAS_SIZE=8 NOMPI_DESC= MPI isn't used NOMPI_BROKEN= Fails to build without MPI MPICH_MAKE_ENV= USE_MPI=Y MPICH_LIB_DEPENDS= libmpich.so:net/mpich OPENMPI_MAKE_ENV= USE_MPI=Y PATH=${LOCALBASE}/mpi/openmpi/bin:$${PATH} # mpif90 in path determines which MPI library to use, see https://www.nwchem-sw.org/index-php/Compiling_NWChem.html#MPI_variables OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi OPENMPI_VARS= CONFLICTS_BUILD=mpich LIBXC_DESC= Use libxc LIBXC_USES= cmake:indirect LIBXC_MAKE_ENV= USE_LIBXC=Y PYTHON_DESC= Enable Python syntax in input files PYTHON_USES= python PYTHON_MAKE_ENV= PYTHONVERSION=${PYTHON_VER} NWCHEM_MODULES="all python" post-extract: @${RM} ${WRKSRC}/atomscf/src.orig # symlink the downloaded dftd3.tgz @${LN} -s ${DISTDIR}/${DIST_SUBDIR}/dftd3.tgz ${WRKSRC}/nwpw/nwpwlib/nwpwxc/ post-extract-LIBXC-on: # symlink the downloaded libxc @${LN} -s ${DISTDIR}/${DIST_SUBDIR}/libxc-${LIBXC_VERSION}.tar.gz ${WRKSRC}/libext/libxc/ post-patch: @${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 #pre-build-BLAS_SIZE_4-on: # this is already done in the tarball, but not in the repository # @cd ${WRKSRC} && \ # ${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 diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo index 7f2e16ed88e6..ade23a4c4149 100644 --- a/science/nwchem/distinfo +++ b/science/nwchem/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1762156432 -SHA256 (nwchem-7.3.0/nwchem-7.3.0-release.revision-e60d3d90-src.2025-10-24.tar.gz) = e462db097bb6abb155603219adb55bacaa6ba220e5afdba9d0a91a8d9a60418d -SIZE (nwchem-7.3.0/nwchem-7.3.0-release.revision-e60d3d90-src.2025-10-24.tar.gz) = 236380823 -SHA256 (nwchem-7.3.0/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 -SIZE (nwchem-7.3.0/dftd3.tgz) = 555804 -SHA256 (nwchem-7.3.0/libxc-7.0.0.tar.gz) = 8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77 -SIZE (nwchem-7.3.0/libxc-7.0.0.tar.gz) = 67985837 +TIMESTAMP = 1762671036 +SHA256 (nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz) = 2dc7d715615ac9f3fc1ddc5c464f77db56bb53473a029d993c900153bae8a1ab +SIZE (nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz) = 236375450 +SHA256 (nwchem-7.3.1/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 +SIZE (nwchem-7.3.1/dftd3.tgz) = 555804 +SHA256 (nwchem-7.3.1/libxc-7.0.0.tar.gz) = 8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77 +SIZE (nwchem-7.3.1/libxc-7.0.0.tar.gz) = 67985837