Date: Mon, 16 Nov 2020 02:14:25 +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: r555443 - in head/science/dalton: . files Message-ID: <202011160214.0AG2EPSf035005@repo.freebsd.org>
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Author: yuri Date: Mon Nov 16 02:14:25 2020 New Revision: 555443 URL: https://svnweb.freebsd.org/changeset/ports/555443 Log: science/dalton: Update 2018.2 -> 2020.0 Deleted: head/science/dalton/files/patch-dalton.in Modified: head/science/dalton/Makefile head/science/dalton/distinfo head/science/dalton/pkg-descr head/science/dalton/pkg-plist Modified: head/science/dalton/Makefile ============================================================================== --- head/science/dalton/Makefile Mon Nov 16 02:08:16 2020 (r555442) +++ head/science/dalton/Makefile Mon Nov 16 02:14:25 2020 (r555443) @@ -1,8 +1,7 @@ # $FreeBSD$ PORTNAME= dalton -DISTVERSION= 2018.2 -PORTREVISION= 2 +DISTVERSION= 2020.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -16,23 +15,22 @@ RUN_DEPENDS= bash:shells/bash USES= cmake:noninja fortran python:build shebangfix SHEBANG_FILES= dalton.in -USE_GITLAB= yes -GL_COMMIT= 4aa945ecd235fbf67ed0c1609617c553ef40be89 -USE_GITHUB= nodefault +USE_GITLAB= yes +GL_COMMIT= 66052b3af5ea7225e31178bf9a8b031913c72190 GL_TUPLE= bingao:gen1int:1e4148ecd676761b3399801acba443925a1fee6b:gen1int/external/gen1int \ - dalton:efs:ffc1a2f137fa6e322143bf84be724d9b815e637b:efs/external/efs \ - 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 + pe-software:pelib-public:cf49a6e04fdca09af6245fb68a36d20b68552ace:pelib/external/pelib +USE_GITHUB= nodefault +GH_TUPLE= cstein:qfitlib:1acdc9863fdeae2cdbc7f5a599413257a095b8ad:qfitlib/external/qfitlib + BINARY_ALIAS= python=${PYTHON_CMD} post-install: @${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}/tools && ${STRIP_CMD} aces2dalton distances FChk2HES labread xyz2dalton @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 Nov 16 02:08:16 2020 (r555442) +++ head/science/dalton/distinfo Mon Nov 16 02:14:25 2020 (r555443) @@ -1,15 +1,9 @@ -TIMESTAMP = 1564891971 -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-4aa945ecd235fbf67ed0c1609617c553ef40be89_GL0.tar.gz) = d4cc015985563a177dda4a32337bc0d5c4461ab71da88ca587841c9a2494bdc1 -SIZE (dalton-dalton-4aa945ecd235fbf67ed0c1609617c553ef40be89_GL0.tar.gz) = 38337239 +TIMESTAMP = 1605489077 +SHA256 (cstein-qfitlib-1acdc9863fdeae2cdbc7f5a599413257a095b8ad_GH0.tar.gz) = cba2b900f9916b8eadf7678f5702990435119073bae2bca98ff7cf4b05f9bcfd +SIZE (cstein-qfitlib-1acdc9863fdeae2cdbc7f5a599413257a095b8ad_GH0.tar.gz) = 50434 +SHA256 (dalton-dalton-66052b3af5ea7225e31178bf9a8b031913c72190_GL0.tar.gz) = 31a1c68c93c5200c45c4564d088b3c875cbf2acc73985bf9cb12dffe72a2e488 +SIZE (dalton-dalton-66052b3af5ea7225e31178bf9a8b031913c72190_GL0.tar.gz) = 34753806 SHA256 (bingao-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 24af3d6e7408be3efd04aa0ded641110f9dd11aee21ba6a273e21c0c04b266bc SIZE (bingao-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 2889905 -SHA256 (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 235cf0cc8941f2a739d426885a2fb40e95727f6296203b3cf7c593ae7cf0266f -SIZE (dalton-efs-ffc1a2f137fa6e322143bf84be724d9b815e637b_GL0.tar.gz) = 193905 -SHA256 (pe-software-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = f8ae7d7ef4aeedb23a71242830f0116772c12844f9cf8e467cf28490ff9b14d6 -SIZE (pe-software-pelib-public-ba0ba35e9d8f5663f320fb3de6010fb66106ed80_GL0.tar.gz) = 54928 +SHA256 (pe-software-pelib-public-cf49a6e04fdca09af6245fb68a36d20b68552ace_GL0.tar.gz) = 144e22099fac727fb168ffe5a9f4d046d0c3fa161fe2c9e20a25401c58e53ec3 +SIZE (pe-software-pelib-public-cf49a6e04fdca09af6245fb68a36d20b68552ace_GL0.tar.gz) = 86745 Modified: head/science/dalton/pkg-descr ============================================================================== --- head/science/dalton/pkg-descr Mon Nov 16 02:08:16 2020 (r555442) +++ head/science/dalton/pkg-descr Mon Nov 16 02:14:25 2020 (r555443) @@ -2,4 +2,4 @@ The Dalton program is designed to allow convenient, au large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function. -WWW: http://daltonprogram.org/ +WWW: https://daltonprogram.org/ Modified: head/science/dalton/pkg-plist ============================================================================== --- head/science/dalton/pkg-plist Mon Nov 16 02:08:16 2020 (r555442) +++ head/science/dalton/pkg-plist Mon Nov 16 02:14:25 2020 (r555443) @@ -135,12 +135,22 @@ bin/dalton.x %%DATADIR%%/basis/aug-cc-pwCV5Z-RI %%DATADIR%%/basis/aug-cc-pwCVQZ-RI %%DATADIR%%/basis/aug-cc-pwCVTZ-RI +%%DATADIR%%/basis/aug-ccJ-pVTZ %%DATADIR%%/basis/aug-pV7Z %%DATADIR%%/basis/aug-pc-0_emsl %%DATADIR%%/basis/aug-pc-1_emsl %%DATADIR%%/basis/aug-pc-2_emsl %%DATADIR%%/basis/aug-pc-3_emsl %%DATADIR%%/basis/aug-pc-4_emsl +%%DATADIR%%/basis/aug-pcH-1 +%%DATADIR%%/basis/aug-pcH-2 +%%DATADIR%%/basis/aug-pcH-3 +%%DATADIR%%/basis/aug-pcH-4 +%%DATADIR%%/basis/aug-pcJ-0 +%%DATADIR%%/basis/aug-pcJ-1 +%%DATADIR%%/basis/aug-pcJ-2 +%%DATADIR%%/basis/aug-pcJ-3 +%%DATADIR%%/basis/aug-pcJ-4 %%DATADIR%%/basis/aug-pcseg-0 %%DATADIR%%/basis/aug-pcseg-1 %%DATADIR%%/basis/aug-pcseg-2 @@ -193,6 +203,10 @@ bin/dalton.x %%DATADIR%%/basis/cc-pwCVQZ-DK %%DATADIR%%/basis/cc-pwCVTZ %%DATADIR%%/basis/cc-pwCVTZ-DK +%%DATADIR%%/basis/ccJ-pV5Z +%%DATADIR%%/basis/ccJ-pVDZ +%%DATADIR%%/basis/ccJ-pVQZ +%%DATADIR%%/basis/ccJ-pVTZ %%DATADIR%%/basis/cc_pv5z_pp %%DATADIR%%/basis/cc_pvdz_pp %%DATADIR%%/basis/cc_pvqz_pp @@ -208,8 +222,10 @@ bin/dalton.x %%DATADIR%%/basis/def2_sv_p %%DATADIR%%/basis/def2_svp %%DATADIR%%/basis/def2_tzvp +%%DATADIR%%/basis/def2_tzvpd %%DATADIR%%/basis/def2_tzvpp %%DATADIR%%/basis/df-def2 +%%DATADIR%%/basis/diffs %%DATADIR%%/basis/dzq %%DATADIR%%/basis/ecp-sdd-DZ %%DATADIR%%/basis/ecp_data/aug_cc_pv5z_pp @@ -231,6 +247,7 @@ bin/dalton.x %%DATADIR%%/basis/ecp_data/def2_sv_p %%DATADIR%%/basis/ecp_data/def2_svp %%DATADIR%%/basis/ecp_data/def2_tzvp +%%DATADIR%%/basis/ecp_data/def2_tzvpd_pp %%DATADIR%%/basis/ecp_data/def2_tzvpp %%DATADIR%%/basis/ecp_data/dzq %%DATADIR%%/basis/ecp_data/ecp-sdd-DZ @@ -246,6 +263,7 @@ bin/dalton.x %%DATADIR%%/basis/ecp_data/lanl2tz_f %%DATADIR%%/basis/ecp_data/lanl2tz_p %%DATADIR%%/basis/ecp_data/modified_lanl2dz +%%DATADIR%%/basis/ecp_data/pe_pp %%DATADIR%%/basis/ecp_data/sbkjc_polarized_p_2d_lfk %%DATADIR%%/basis/ecp_data/sbkjc_vdz_ecp %%DATADIR%%/basis/ecp_data/sdb_aug_cc_pvqz @@ -288,6 +306,15 @@ bin/dalton.x %%DATADIR%%/basis/pc-3_emsl %%DATADIR%%/basis/pc-4 %%DATADIR%%/basis/pc-4_emsl +%%DATADIR%%/basis/pcH-1 +%%DATADIR%%/basis/pcH-2 +%%DATADIR%%/basis/pcH-3 +%%DATADIR%%/basis/pcH-4 +%%DATADIR%%/basis/pcJ-0 +%%DATADIR%%/basis/pcJ-1 +%%DATADIR%%/basis/pcJ-2 +%%DATADIR%%/basis/pcJ-3 +%%DATADIR%%/basis/pcJ-4 %%DATADIR%%/basis/pcS-0 %%DATADIR%%/basis/pcS-1 %%DATADIR%%/basis/pcS-2
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