Date: Fri, 21 Feb 2014 15:39:57 +0000 (UTC) From: Thierry Thomas <thierry@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r345491 - in head/science: . openkim openkim/files Message-ID: <201402211539.s1LFdvuH024010@svn.freebsd.org>
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Author: thierry Date: Fri Feb 21 15:39:56 2014 New Revision: 345491 URL: http://svnweb.freebsd.org/changeset/ports/345491 QAT: https://qat.redports.org/buildarchive/r345491/ Log: Adding OpenKIM, an application programming interface (API) for coupling atomistic simulation codes and interatomic potential subroutines. PR: ports/177692 Submitted by: Jason Bacon <jwbacon (at) tds.net> Added: head/science/openkim/ head/science/openkim/Makefile (contents, props changed) head/science/openkim/distinfo (contents, props changed) head/science/openkim/files/ head/science/openkim/files/patch-KIM_API__GNU_compiler_settings.mk (contents, props changed) head/science/openkim/pkg-descr (contents, props changed) head/science/openkim/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Fri Feb 21 15:39:25 2014 (r345490) +++ head/science/Makefile Fri Feb 21 15:39:56 2014 (r345491) @@ -110,6 +110,7 @@ SUBDIR += netcdf4 SUBDIR += nifticlib SUBDIR += openbabel + SUBDIR += openkim SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find Added: head/science/openkim/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/openkim/Makefile Fri Feb 21 15:39:56 2014 (r345491) @@ -0,0 +1,51 @@ +# Created by: Jason Bacon +# $FreeBSD$ + +PORTNAME= openkim +PORTVERSION= 1.1.1 +CATEGORIES= science +MASTER_SITES= http://s3.openkim.org/openkim-api/ +DISTNAME= ${PORTNAME}-api-v${PORTVERSION} +EXTRACT_SUFX= .tgz + +MAINTAINER= jwbacon@tds.net +COMMENT= Knowledgebase of Interatomic Models + +LICENSE= CDDL + +MAKE_ENV+= KIM_DIR=${WRKSRC} + +USES= gmake fortran + +MAKE_JOBS_UNSAFE=yes + +.include <bsd.port.options.mk> + +# Is there a better way to detect 32-bit systems? +.if ${ARCH} == "i386" || ${ARCH} == "powerpc" +MAKE_ENV+= KIM_SYSTEM32="yes" +.endif + +post-patch: + ${REINPLACE_CMD} \ + -e "s|gcc|${CC}|g" \ + -e "s|g++|${CXX}|g" \ + -e "s|= gfortran|= ${FC}|g" \ + -e "s|-O3|${CFLAGS}|g" \ + -e "s|LINKLIBFLAG =|LINKLIBFLAG = ${LDFLAGS}|" \ + ${WRKSRC}/KIM_API/GNU_compiler_settings.mk + +# Required for main build to succeed +pre-build: + (cd ${WRKSRC} && ${MAKE_CMD} KIM_DIR=${WRKSRC} examples) + +do-install: + ${MKDIR} ${STAGEDIR}${PREFIX}/lib ${STAGEDIR}${PREFIX}/include/KIM_API + ${INSTALL_DATA} ${WRKSRC}/KIM_API/libkim.a ${STAGEDIR}${PREFIX}/lib + ${INSTALL_DATA} ${WRKSRC}/KIM_API/*.h ${STAGEDIR}${PREFIX}/include/KIM_API + +regression-test: + (cd ${WRKSRC}/TESTs/ex_test_Ar_free_cluster_CLUSTER_F90 && \ + ${ECHO_CMD} "ex_model_Ar_P_MLJ_CLUSTER_C" | ./ex_test_Ar_free_cluster_CLUSTER_F90) + +.include <bsd.port.mk> Added: head/science/openkim/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/openkim/distinfo Fri Feb 21 15:39:56 2014 (r345491) @@ -0,0 +1,2 @@ +SHA256 (openkim-api-v1.1.1.tgz) = 683bda8011754b2525e6f935f52909c141e9d39c2184cefb98babb9e4e5e0959 +SIZE (openkim-api-v1.1.1.tgz) = 1529043 Added: head/science/openkim/files/patch-KIM_API__GNU_compiler_settings.mk ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/openkim/files/patch-KIM_API__GNU_compiler_settings.mk Fri Feb 21 15:39:56 2014 (r345491) @@ -0,0 +1,10 @@ +--- KIM_API/GNU_compiler_settings.mk.orig 2012-08-19 23:13:47.000000000 +0200 ++++ KIM_API/GNU_compiler_settings.mk 2014-02-21 16:11:02.000000000 +0100 +@@ -53,7 +53,3 @@ + # Add libforgranbegin if needed. + LINKLIBFLAG += -lgfortranbegin + endif +-ifdef KIM_DYNAMIC +- # Add libdl if dynamic linking is being used +- LINKLIBFLAG += -ldl +-endif Added: head/science/openkim/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/openkim/pkg-descr Fri Feb 21 15:39:56 2014 (r345491) @@ -0,0 +1,6 @@ +An online resource for standardized testing and long-term warehousing of +interatomic models and data. This includes the development of application +programming interface (API) standards for coupling atomistic simulation +codes and interatomic potential subroutines. + +WWW: https://openkim.org/ Added: head/science/openkim/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/openkim/pkg-plist Fri Feb 21 15:39:56 2014 (r345491) @@ -0,0 +1,9 @@ +include/KIM_API/KIM_API.h +include/KIM_API/KIM_API_C.h +include/KIM_API/KIM_API_status.h +include/KIM_API/KIM_AUX.h +include/KIM_API/Unit_Handling.h +include/KIM_API/model_init_include.h +include/KIM_API/model_kim_str_include.h +lib/libkim.a +@dirrm include/KIM_API
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