From nobody Sat Oct 30 00:09:19 2021 X-Original-To: dev-commits-ports-all@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 5ACC9182BDB8; Sat, 30 Oct 2021 00:09:21 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4Hh05r5MGMz4hNc; Sat, 30 Oct 2021 00:09:20 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id E8508203F2; Sat, 30 Oct 2021 00:09:19 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 19U09JJe019047; Sat, 30 Oct 2021 00:09:19 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 19U09J2G019046; Sat, 30 Oct 2021 00:09:19 GMT (envelope-from git) Date: Sat, 30 Oct 2021 00:09:19 GMT Message-Id: <202110300009.19U09J2G019046@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 443d2280667d - main - science/nwchem: Add options to choose MPI implementation List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 443d2280667de9b4c864c13a3e57ccc566e71743 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=443d2280667de9b4c864c13a3e57ccc566e71743 commit 443d2280667de9b4c864c13a3e57ccc566e71743 Author: Yuri Victorovich AuthorDate: 2021-10-30 00:04:25 +0000 Commit: Yuri Victorovich CommitDate: 2021-10-30 00:06:53 +0000 science/nwchem: Add options to choose MPI implementation MPICH is currently broken in the runtime, see https://github.com/nwchemgit/nwchem/issues/463 It works with OPENMPI=yes but thi can't be made default because math/scalapack and devel/ga need to have the same choice of MPI but dependencies of math/scalapack fail with OPENMPI=yes. --- science/nwchem/Makefile | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index a55952eab3dc..8153ee5ab78c 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -2,7 +2,7 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v DISTVERSION= 7.0.2 DISTVERSIONSUFFIX= -release -PORTREVISION= 1 +PORTREVISION= 2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -17,8 +17,7 @@ BROKEN_aarch64= fails to build: gfortran10: error: unrecognized command-line opt BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ - libga.so:devel/ga \ - libmpich.so:net/mpich + libga.so:devel/ga RUN_DEPENDS= nwchem-data>0:science/nwchem-data USES= fortran gmake perl5 shebangfix @@ -30,7 +29,7 @@ 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=${LOCALBASE} \ +MAKE_ENV= NWCHEM_TOP=${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 SUB_FILES= nwchemrc @@ -42,7 +41,20 @@ BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} PLIST_FILES= bin/nwchem etc/nwchemrc OPTIONS_DEFINE= PYTHON -OPTIONS_DEFAULT= PYTHON +OPTIONS_DEFAULT= 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 + +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 PYTHON_DESC= Enable Python syntax in input files PYTHON_USES= python