Date: Thu, 23 Aug 2018 22:00:33 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r477927 - in head/science: . nwchem Message-ID: <201808232200.w7NM0Xpr088049@repo.freebsd.org>
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Author: yuri Date: Thu Aug 23 22:00:33 2018 New Revision: 477927 URL: https://svnweb.freebsd.org/changeset/ports/477927 Log: New port: science/nwchem: High-performance computational chemistry sotware Added: head/science/nwchem/ head/science/nwchem/Makefile (contents, props changed) head/science/nwchem/distinfo (contents, props changed) head/science/nwchem/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Aug 23 21:29:11 2018 (r477926) +++ head/science/Makefile Thu Aug 23 22:00:33 2018 (r477927) @@ -130,6 +130,7 @@ SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib + SUBDIR += nwchem SUBDIR += openbabel SUBDIR += openkim SUBDIR += openstructure Added: head/science/nwchem/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem/Makefile Thu Aug 23 22:00:33 2018 (r477927) @@ -0,0 +1,58 @@ +# $FreeBSD$ + +PORTNAME= nwchem +DISTVERSION= 6.8.1-release-94 +DISTVERSIONSUFFIX= -g1a262862b +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= High-performance computational chemistry sotware + +LICENSE= ECL20 +LICENSE_NAME= Educational Community License (ECL) 2.0 +LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT +LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept + +BROKEN_i386= Compiling basis.F... f951: sorry, unimplemented: 64-bit mode not compiled in + +BUILD_DEPENDS= bash:shells/bash +LIB_DEPENDS= libblas.so:math/blas \ + libga.so:devel/ga \ + libmpich.so:net/mpich2 + +USES= fortran gmake shebangfix +SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* +SHEBANG_GLOB= *.sh +USE_GITHUB= yes +GH_ACCOUNT= nwchemgit +MAKEFILE= GNUmakefile +MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX64 USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} BLAS_SIZE=4 + +SUB_FILES= nwchemrc + +WRKSRC_SUBDIR= src +BINARY_ALIAS= gcc=${CC} + +post-install: + @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F + +do-install: + ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc + ${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX64/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME}.shadow + @(echo "#!/bin/sh"; \ + echo ""; \ + echo "if ! [ -f ~/.nwchemrc ]; then"; \ + echo " cp ${PREFIX}/etc/nwchemrc ~/.nwchemrc"; \ + echo "fi"; \ + echo ""; \ + echo "LD_PRELOAD=${PREFIX}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${PREFIX}/bin/${PORTNAME}.shadow \""$$"@\"" \ + ) > ${STAGEDIR}${PREFIX}/bin/${PORTNAME} + @${CHMOD} +x ${STAGEDIR}${PREFIX}/bin/${PORTNAME} + 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 <bsd.port.mk> Added: head/science/nwchem/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem/distinfo Thu Aug 23 22:00:33 2018 (r477927) @@ -0,0 +1,3 @@ +TIMESTAMP = 1535055945 +SHA256 (nwchemgit-nwchem-6.8.1-release-94-g1a262862b_GH0.tar.gz) = 5fed2b0941964e00112a192451a52423475fa0724e7e8268042143de72565885 +SIZE (nwchemgit-nwchem-6.8.1-release-94-g1a262862b_GH0.tar.gz) = 165051448 Added: head/science/nwchem/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem/pkg-descr Thu Aug 23 22:00:33 2018 (r477927) @@ -0,0 +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 + +WWW: http://www.nwchem-sw.org/index.php/Main_Page
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