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authorYuri Victorovich <yuri@FreeBSD.org>2018-12-17 04:30:01 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2018-12-17 04:30:01 +0000
commit8fbfefb66cb29e06c7dcf2bdf6cdc4ceae9cd249 (patch)
tree3b96fe92295b4231ffb679771907891929ca0b83 /science/dalton
parente718396625c8be49898bcae36c58e74d9a5718a1 (diff)
downloadports-8fbfefb66cb29e06c7dcf2bdf6cdc4ceae9cd249.tar.gz
ports-8fbfefb66cb29e06c7dcf2bdf6cdc4ceae9cd249.zip
science/dalton: Update 2016.2 -> 2018.0
Notes
Notes: svn path=/head/; revision=487650
Diffstat (limited to 'science/dalton')
-rw-r--r--science/dalton/Makefile17
-rw-r--r--science/dalton/distinfo20
-rw-r--r--science/dalton/files/patch-cmake_ConfigArchitecture.cmake4
-rw-r--r--science/dalton/files/patch-cmake_SourcesDALTON.cmake11
-rw-r--r--science/dalton/files/patch-dalton.in18
-rw-r--r--science/dalton/pkg-plist9
6 files changed, 39 insertions, 40 deletions
diff --git a/science/dalton/Makefile b/science/dalton/Makefile
index 3f2cf2e42f6a..de3ed7f60ab1 100644
--- a/science/dalton/Makefile
+++ b/science/dalton/Makefile
@@ -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>
diff --git a/science/dalton/distinfo b/science/dalton/distinfo
index e14f24111a02..5ff06fb5fd03 100644
--- a/science/dalton/distinfo
+++ b/science/dalton/distinfo
@@ -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
diff --git a/science/dalton/files/patch-cmake_ConfigArchitecture.cmake b/science/dalton/files/patch-cmake_ConfigArchitecture.cmake
index cacda2418823..0f6f565fe5ac 100644
--- a/science/dalton/files/patch-cmake_ConfigArchitecture.cmake
+++ b/science/dalton/files/patch-cmake_ConfigArchitecture.cmake
@@ -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(${CMAKE_SYSTEM_NAME} STREQUAL "FreeBS
endif()
endif()
diff --git a/science/dalton/files/patch-cmake_SourcesDALTON.cmake b/science/dalton/files/patch-cmake_SourcesDALTON.cmake
deleted file mode 100644
index a61ed7b6b040..000000000000
--- a/science/dalton/files/patch-cmake_SourcesDALTON.cmake
+++ /dev/null
@@ -1,11 +0,0 @@
---- cmake/SourcesDALTON.cmake.orig 2018-09-02 05:37:01 UTC
-+++ cmake/SourcesDALTON.cmake
-@@ -790,7 +790,7 @@ if(ENABLE_PCMSOLVER)
- DALTON/pcm/pcm_write.F90
- DALTON/pcm/pcm_utils.F90
- )
-- set(DALTON_FREE_FORTRAN_SOURCES "${DALTON_FREE_FORTRAN_SOURCES} ${DAL_PCM_SOURCES}")
-+ set(DALTON_FREE_FORTRAN_SOURCES "${DALTON_FREE_FORTRAN_SOURCES};${DAL_PCM_SOURCES}")
- endif()
- set(DALTON_OWN_BLAS_SOURCES
- DALTON/pdpack/gp_blas.F
diff --git a/science/dalton/files/patch-dalton.in b/science/dalton/files/patch-dalton.in
index bff2e9fc8168..ef7723eb0049 100644
--- a/science/dalton/files/patch-dalton.in
+++ b/science/dalton/files/patch-dalton.in
@@ -1,8 +1,8 @@
---- dalton.in.orig 2018-09-02 07:27:27 UTC
+--- dalton.in.orig 2018-12-17 03:56:23 UTC
+++ dalton.in
-@@ -22,19 +22,10 @@ else #DALTON only
- fi
-
+@@ -18,18 +18,9 @@ mpi_enabled=@ENABLE_MPI@
+ dalton="dalton"
+ DALTON="DALTON"
-# radovan: this is to figure out the location of this script
-# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in
@@ -16,9 +16,17 @@
-SCRIPT_DIR="$( 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
diff --git a/science/dalton/pkg-plist b/science/dalton/pkg-plist
index 75ffe0e1f7c0..e3620df03803 100644
--- a/science/dalton/pkg-plist
+++ b/science/dalton/pkg-plist
@@ -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
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-04 11:01:11 +0000