Date: Mon, 1 Apr 2024 22:19:28 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: a6a9d23c5098 - main - science/nwchem: update 7.2.0 =?utf-8?Q?=E2=86=92?= 7.2.2 Message-ID: <202404012219.431MJSBh032977@gitrepo.freebsd.org>
next in thread | raw e-mail | index | archive | help
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=a6a9d23c5098d1898665312c3a858cd9eac31ba4 commit a6a9d23c5098d1898665312c3a858cd9eac31ba4 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2024-04-01 22:18:35 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2024-04-01 22:19:24 +0000 science/nwchem: update 7.2.0 → 7.2.2 Also add BLAS_SIZE_{4,8} options. --- science/nwchem/Makefile | 28 +++++++++++++++++++--------- science/nwchem/distinfo | 14 +++++++------- 2 files changed, 26 insertions(+), 16 deletions(-) diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index b1b6bbeea975..f7e6818ec419 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,7 +1,6 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v -DISTVERSION= 7.2.0 -PORTREVISION= 3 +DISTVERSION= 7.2.2 DISTVERSIONSUFFIX= -release CATEGORIES= science MASTER_SITES= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/:dftd3 \ @@ -38,8 +37,8 @@ GH_ACCOUNT= nwchemgit 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_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ - BLAS_SIZE=4 USE_64TO32=y +MAKE_ARGS= NWCHEM_TOP=${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 @@ -52,10 +51,18 @@ PLIST_FILES= bin/nwchem etc/nwchemrc LIBXC_VERSION= 6.1.0 # from src/libext/libxc/build_libxc.sh -OPTIONS_DEFINE= LIBXC PYTHON # more potential optional dependencies are listed in src/libext/GNUmakefile -OPTIONS_DEFAULT= LIBXC PYTHON MPICH # the default should be the same as for the MPI option in math/scalapack and devel/ga -OPTIONS_RADIO= MPI -OPTIONS_RADIO_MPI= NOMPI MPICH OPENMPI +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 @@ -90,7 +97,10 @@ post-patch: pre-build: @cd ${WRKSRC} && \ - ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config && \ + ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config + +pre-build-BLAS_SIZE_4-on: + @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo index 2d746d930c32..53979e75eebe 100644 --- a/science/nwchem/distinfo +++ b/science/nwchem/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1678699935 -SHA256 (nwchem-7.2.0/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 -SIZE (nwchem-7.2.0/dftd3.tgz) = 555804 -SHA256 (nwchem-7.2.0/libxc-6.1.0.tar.gz) = f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf -SIZE (nwchem-7.2.0/libxc-6.1.0.tar.gz) = 64587311 -SHA256 (nwchem-7.2.0/nwchemgit-nwchem-v7.2.0-release_GH0.tar.gz) = 321c57a1994fd12546cb0d5f86c3bd8bd305d4420a9d7d416f3d765c428cdae4 -SIZE (nwchem-7.2.0/nwchemgit-nwchem-v7.2.0-release_GH0.tar.gz) = 210819912 +TIMESTAMP = 1711763757 +SHA256 (nwchem-7.2.2/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 +SIZE (nwchem-7.2.2/dftd3.tgz) = 555804 +SHA256 (nwchem-7.2.2/libxc-6.1.0.tar.gz) = f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf +SIZE (nwchem-7.2.2/libxc-6.1.0.tar.gz) = 64587311 +SHA256 (nwchem-7.2.2/nwchemgit-nwchem-v7.2.2-release_GH0.tar.gz) = a33491c8c55a60610ffab5f73e8ce5001941589548421275dabe58b6063179e7 +SIZE (nwchem-7.2.2/nwchemgit-nwchem-v7.2.2-release_GH0.tar.gz) = 210856591
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?202404012219.431MJSBh032977>