From 5ca677b02bae72ae04bdb55cd9f38f38ac34d13c Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Fri, 30 Aug 2024 15:48:29 -0700 Subject: [PATCH] =?UTF-8?q?science/nwchem{,-data}:=20update=207.2.2=20?= =?UTF-8?q?=E2=86=92=207.2.3?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Reported by: portscout --- science/nwchem-data/Makefile | 2 +- science/nwchem-data/distinfo | 6 +++--- science/nwchem-data/pkg-plist | 2 ++ science/nwchem/Makefile | 17 ++++++++--------- science/nwchem/distinfo | 16 +++++++++------- 5 files changed, 23 insertions(+), 20 deletions(-) diff --git a/science/nwchem-data/Makefile b/science/nwchem-data/Makefile index 4d94933647cc..c35a040a29e8 100644 --- a/science/nwchem-data/Makefile +++ b/science/nwchem-data/Makefile @@ -1,6 +1,6 @@ PORTNAME= nwchem-data DISTVERSIONPREFIX= v -DISTVERSION= 7.2.2 +DISTVERSION= 7.2.3 DISTVERSIONSUFFIX= -release CATEGORIES= science diff --git a/science/nwchem-data/distinfo b/science/nwchem-data/distinfo index ab45e6726fd2..480ac53a0703 100644 --- a/science/nwchem-data/distinfo +++ b/science/nwchem-data/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1712964493 -SHA256 (nwchemgit-nwchem-v7.2.2-release_GH0.tar.gz) = a33491c8c55a60610ffab5f73e8ce5001941589548421275dabe58b6063179e7 -SIZE (nwchemgit-nwchem-v7.2.2-release_GH0.tar.gz) = 210856591 +TIMESTAMP = 1725044418 +SHA256 (nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f +SIZE (nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = 213226695 diff --git a/science/nwchem-data/pkg-plist b/science/nwchem-data/pkg-plist index 9d77397d4746..be1081fb69d4 100644 --- a/science/nwchem-data/pkg-plist +++ b/science/nwchem-data/pkg-plist @@ -1247,6 +1247,7 @@ %%DATADIR%%/libraryps/development_psps/Md %%DATADIR%%/libraryps/development_psps/Mt %%DATADIR%%/libraryps/development_psps/Nd +%%DATADIR%%/libraryps/development_psps/Ni %%DATADIR%%/libraryps/development_psps/No %%DATADIR%%/libraryps/development_psps/Np %%DATADIR%%/libraryps/development_psps/Pa @@ -1369,6 +1370,7 @@ %%DATADIR%%/libraryps/pspw_default/Br %%DATADIR%%/libraryps/pspw_default/Br.old %%DATADIR%%/libraryps/pspw_default/C +%%DATADIR%%/libraryps/pspw_default/C^ %%DATADIR%%/libraryps/pspw_default/Ca %%DATADIR%%/libraryps/pspw_default/Cd %%DATADIR%%/libraryps/pspw_default/Ce diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index 5356c3fb27be..3556f34ea8ad 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,13 +1,13 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v -DISTVERSION= 7.2.2 -PORTREVISION= 1 +DISTVERSION= 7.2.3 DISTVERSIONSUFFIX= -release CATEGORIES= science -MASTER_SITES= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/:dftd3 \ - https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/:dft3 \ +MASTER_SITES= https://github.com/nwchemgit/nwchem/releases/download/${DISTVERSIONFULL}/ \ + https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/:dft3 \ https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/:libxc -DISTFILES= dftd3.tgz:dft3 \ +DISTFILES= ${PORTNAME}-${DISTVERSION}-${DISTVERSIONSUFFIX}.revision-d690e065-src.2024-08-27${EXTRACT_SUFX} \ + dftd3.tgz:dft3 \ libxc-${LIBXC_VERSION}.tar.gz:libxc DIST_SUBDIR= ${PORTNAME}-${PORTVERSION} EXTRACT_ONLY= ${DISTNAME}.tar.gz @@ -35,7 +35,6 @@ USE_PERL5= build USE_GITHUB= yes GH_ACCOUNT= nwchemgit -GH_TAGNAME= a83175e # hotfix/release-7-2-0 branch fixing extremely long compilation time with gmake-4.4.1 MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} @@ -101,9 +100,9 @@ pre-build: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config -pre-build-BLAS_SIZE_4-on: - @cd ${WRKSRC} && \ - ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 +#pre-build-BLAS_SIZE_4-on: # this is already done in the tarball, but not in the repository +# @cd ${WRKSRC} && \ +# ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo index 3190e0fef6c8..83286c9f9ee2 100644 --- a/science/nwchem/distinfo +++ b/science/nwchem/distinfo @@ -1,7 +1,9 @@ -TIMESTAMP = 1712337297 -SHA256 (nwchem-7.2.2/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 -SIZE (nwchem-7.2.2/dftd3.tgz) = 555804 -SHA256 (nwchem-7.2.2/libxc-6.1.0.tar.gz) = f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf -SIZE (nwchem-7.2.2/libxc-6.1.0.tar.gz) = 64587311 -SHA256 (nwchem-7.2.2/nwchemgit-nwchem-v7.2.2-release-a83175e_GH0.tar.gz) = 7166f42d9120e25ce063642303f2e55e6a79b865b364068bfbc20d76a9a356fb -SIZE (nwchem-7.2.2/nwchemgit-nwchem-v7.2.2-release-a83175e_GH0.tar.gz) = 210857894 +TIMESTAMP = 1725047937 +SHA256 (nwchem-7.2.3/nwchem-7.2.3--release.revision-d690e065-src.2024-08-27.tar.gz) = fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f +SIZE (nwchem-7.2.3/nwchem-7.2.3--release.revision-d690e065-src.2024-08-27.tar.gz) = 213226695 +SHA256 (nwchem-7.2.3/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 +SIZE (nwchem-7.2.3/dftd3.tgz) = 555804 +SHA256 (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f +SIZE (nwchem-7.2.3/libxc-6.1.0.tar.gz) = 64588321 +SHA256 (nwchem-7.2.3/nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f +SIZE (nwchem-7.2.3/nwchemgit-nwchem-v7.2.3-release_GH0.tar.gz) = 213226695