Date: Mon, 17 Dec 2018 04:30:02 +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: r487650 - in head/science/dalton: . files Message-ID: <201812170430.wBH4U2DO057916@repo.freebsd.org>
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Author: yuri Date: Mon Dec 17 04:30:01 2018 New Revision: 487650 URL: https://svnweb.freebsd.org/changeset/ports/487650 Log: science/dalton: Update 2016.2 -> 2018.0 Deleted: head/science/dalton/files/patch-cmake_SourcesDALTON.cmake Modified: head/science/dalton/Makefile head/science/dalton/distinfo head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake head/science/dalton/files/patch-dalton.in head/science/dalton/pkg-plist Modified: head/science/dalton/Makefile ============================================================================== --- head/science/dalton/Makefile Mon Dec 17 03:00:03 2018 (r487649) +++ head/science/dalton/Makefile Mon Dec 17 04:30:01 2018 (r487650) @@ -1,17 +1,13 @@ # $FreeBSD$ PORTNAME= dalton -DISTVERSION= 2016.2 -PORTREVISION= 2 +DISTVERSION= 2018.0 CATEGORIES= science -PATCH_SITES= https://gitlab.com/${PORTNAME}/${PORTNAME}/commit/ -PATCHFILES= b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch:-p1 - MAINTAINER= yuri@FreeBSD.org COMMENT= Powerful molecular electronic structure program for quantum chemistry -LICENSE= GPLv2 +LICENSE= LGPL21 LIB_DEPENDS= liblapack.so:math/lapack \ libopenblas.so:math/openblas @@ -20,13 +16,13 @@ RUN_DEPENDS= bash:shells/bash USES= cmake:outsource,noninja fortran python:build shebangfix SHEBANG_FILES= dalton.in USE_GITLAB= yes -GL_COMMIT= 130ffaa0613bb3af6cac766fc8183d6df7d68917 +GL_COMMIT= d16802317e0785578e491e600c73cfb6bfb70ff0 USE_GITHUB= nodefault -GL_TUPLE= bingao:gen1int:70d10a37390f4e42a90b2951cb3fec3e9a870d13:gen1int/external/gen1int \ +GL_TUPLE= bingao:gen1int:1e4148ecd676761b3399801acba443925a1fee6b:gen1int/external/gen1int \ dalton:efs:ffc1a2f137fa6e322143bf84be724d9b815e637b:efs/external/efs \ - pe-software:pelib-public:f679dfbc5d16cb91cb964320782d02fdb011b1f6:pelib/external/pelib -GH_TUPLE= cstein:qfitlib:d931560:qfitlib/external/qfitlib \ + pe-software:pelib-public:ba0ba35e9d8f5663f320fb3de6010fb66106ed80:pelib/external/pelib +GH_TUPLE= cstein:qfitlib:fdf3f38:qfitlib/external/qfitlib \ dftlibs:xcfun:177fcd96:xcfun/external/xcfun \ dftlibs:xcint:2d1496f5:xcint/external/xcint @@ -36,5 +32,6 @@ post-install: @${MV} ${STAGEDIR}${PREFIX}/${PORTNAME} ${STAGEDIR}${DATADIR} @${REINPLACE_CMD} -i '' 's|%%SCRIPT_DIR%%|${DATADIR}|; s|%%PREFIX%%|${PREFIX}|' ${STAGEDIR}${DATADIR}/${PORTNAME} @${MV} ${STAGEDIR}${DATADIR}/${PORTNAME}* ${STAGEDIR}${PREFIX}/bin/ + @cd ${STAGEDIR}${DATADIR} && ${RM} -r tools/CMakeFiles tools/Makefile tools/cmake_install.cmake .include <bsd.port.mk> Modified: head/science/dalton/distinfo ============================================================================== --- head/science/dalton/distinfo Mon Dec 17 03:00:03 2018 (r487649) +++ head/science/dalton/distinfo Mon Dec 17 04:30:01 2018 (r487650) @@ -1,17 +1,15 @@ -TIMESTAMP = 1541354690 -SHA256 (cstein-qfitlib-d931560_GH0.tar.gz) = db394ddc55e612d770104bf4cc23509c76645c2db9be360bb5c44d91f3a3b3e9 -SIZE (cstein-qfitlib-d931560_GH0.tar.gz) = 20644 +TIMESTAMP = 1545018905 +SHA256 (cstein-qfitlib-fdf3f38_GH0.tar.gz) = eb9bf8d5a59e5bf343796abd4882f7a7f85aa4172e70198c5eaad797c57919ee +SIZE (cstein-qfitlib-fdf3f38_GH0.tar.gz) = 49762 SHA256 (dftlibs-xcfun-177fcd96_GH0.tar.gz) = 101ea603ff5711a8c6427611244d4812edca678457dc23a62d1586df092c6d0c SIZE (dftlibs-xcfun-177fcd96_GH0.tar.gz) = 145555 SHA256 (dftlibs-xcint-2d1496f5_GH0.tar.gz) = d1f8dc0470fdea82af4aeb87e37df2017981ea3ddc9e9910e358aa261f3b3f1b SIZE (dftlibs-xcint-2d1496f5_GH0.tar.gz) = 77872 -SHA256 (dalton-dalton-130ffaa0613bb3af6cac766fc8183d6df7d68917_GL0.tar.gz) = a06b85d199039db5bd870588c7055ddd872e8624150be8c78f736ec2e5826296 -SIZE (dalton-dalton-130ffaa0613bb3af6cac766fc8183d6df7d68917_GL0.tar.gz) = 33014691 -SHA256 (dalton-gen1int-70d10a37390f4e42a90b2951cb3fec3e9a870d13_GL0.tar.gz) = 501bd7fe2a696beb9a2747d554724c7d9f8b9dd30119f6cc00470b5a2ce9cc10 -SIZE (dalton-gen1int-70d10a37390f4e42a90b2951cb3fec3e9a870d13_GL0.tar.gz) = 2890683 +SHA256 (dalton-dalton-d16802317e0785578e491e600c73cfb6bfb70ff0_GL0.tar.gz) = b5e22529b5c1ea67c717ba840b8bb1c81926ef7fb4755d2bfede8ccd300b5a1c +SIZE (dalton-dalton-d16802317e0785578e491e600c73cfb6bfb70ff0_GL0.tar.gz) = 38337007 +SHA256 (dalton-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 24af3d6e7408be3efd04aa0ded641110f9dd11aee21ba6a273e21c0c04b266bc +SIZE (dalton-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 2889905 SHA256 (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 235cf0cc8941f2a739d426885a2fb40e95727f6296203b3cf7c593ae7cf0266f SIZE (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 193905 -SHA256 (dalton-pelib-public-f679dfbc5d16cb91cb964320782d02fdb011b1f6_GL0.tar.gz) = c2f8abd5ae3ead95cd97abd196427426ffacad1669028ca02747bd86323a02a3 -SIZE (dalton-pelib-public-f679dfbc5d16cb91cb964320782d02fdb011b1f6_GL0.tar.gz) = 51719 -SHA256 (b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch) = 26ba9435a79aa96ce0a478dc39bead06b50a19ff02e409a3e0a45953e2a7081e -SIZE (b838ac7be3bba7fe9bc0fdf81b20cde37a38f3c0.patch) = 842 +SHA256 (dalton-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = f8ae7d7ef4aeedb23a71242830f0116772c12844f9cf8e467cf28490ff9b14d6 +SIZE (dalton-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = 54928 Modified: head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake ============================================================================== --- head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake Mon Dec 17 03:00:03 2018 (r487649) +++ head/science/dalton/files/patch-cmake_ConfigArchitecture.cmake Mon Dec 17 04:30:01 2018 (r487650) @@ -1,6 +1,6 @@ ---- cmake/ConfigArchitecture.cmake.orig 2018-09-02 01:24:27 UTC +--- cmake/ConfigArchitecture.cmake.orig 2018-11-19 22:33:46 UTC +++ cmake/ConfigArchitecture.cmake -@@ -6,6 +6,14 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" +@@ -14,6 +14,14 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "FreeBS endif() endif() Modified: head/science/dalton/files/patch-dalton.in ============================================================================== --- head/science/dalton/files/patch-dalton.in Mon Dec 17 03:00:03 2018 (r487649) +++ head/science/dalton/files/patch-dalton.in Mon Dec 17 04:30:01 2018 (r487650) @@ -1,9 +1,9 @@ ---- dalton.in.orig 2018-09-02 07:27:27 UTC +--- dalton.in.orig 2018-12-17 03:56:23 UTC +++ dalton.in -@@ -22,19 +22,10 @@ else #DALTON only - fi +@@ -18,18 +18,9 @@ mpi_enabled=@ENABLE_MPI@ + dalton="dalton" + DALTON="DALTON" - -# radovan: this is to figure out the location of this script -# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in -SOURCE="${BASH_SOURCE[0]}" @@ -16,9 +16,17 @@ -SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" +SCRIPT_DIR="%%SCRIPT_DIR%%" - LSLIB_TEST=$SCRIPT_DIR/lslib_tester.x -DALTON_EXECUTABLE=$SCRIPT_DIR/$dalton.x +DALTON_EXECUTABLE=%%PREFIX%%/bin/$dalton.x which mpirun > /dev/null # check if mpirun exists, if not, then assume mpiexec if [ $? -eq 0 ]; then +@@ -494,7 +485,7 @@ if [ $opt_cpexe -eq 1 ] ; then + fi + done + fi +- DALTON_EXECUTABLE=$SCRATCHDIR/dalton.x ++ DALTON_EXECUTABLE=%%PREFIX%%/bin/dalton.x + fi + + if ! [ -s "$DALTON_EXECUTABLE" -a -x "$DALTON_EXECUTABLE" ]; then Modified: head/science/dalton/pkg-plist ============================================================================== --- head/science/dalton/pkg-plist Mon Dec 17 03:00:03 2018 (r487649) +++ head/science/dalton/pkg-plist Mon Dec 17 04:30:01 2018 (r487650) @@ -166,7 +166,6 @@ bin/dalton.x %%DATADIR%%/basis/cc-pV6Z %%DATADIR%%/basis/cc-pV6Z-RI %%DATADIR%%/basis/cc-pVDZ -%%DATADIR%%/basis/cc-pVDZ+ %%DATADIR%%/basis/cc-pVDZ-DK %%DATADIR%%/basis/cc-pVDZ-F12 %%DATADIR%%/basis/cc-pVDZ-F12_OPTRI @@ -268,6 +267,14 @@ bin/dalton.x %%DATADIR%%/basis/lanl2tz %%DATADIR%%/basis/lanl2tz_f %%DATADIR%%/basis/lanl2tz_p +%%DATADIR%%/basis/loprop-6-31+G* +%%DATADIR%%/basis/loprop-6-31G* +%%DATADIR%%/basis/loprop-aug-cc-pVDZ +%%DATADIR%%/basis/loprop-aug-cc-pVQZ +%%DATADIR%%/basis/loprop-aug-cc-pVTZ +%%DATADIR%%/basis/loprop-augx-cc-pVDZ +%%DATADIR%%/basis/loprop-cc-pVDZ +%%DATADIR%%/basis/loprop-cc-pVTZ %%DATADIR%%/basis/modified_lanl2dz %%DATADIR%%/basis/pV6Z %%DATADIR%%/basis/pV7Z
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