svn commit: r555443 - in head/science/dalton: . files
Yuri Victorovich
yuri at FreeBSD.org
Mon Nov 16 02:14:27 UTC 2020
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 at 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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