git: 5ca677b02bae - main - science/nwchem{,-data}: update 7.2.2 → 7.2.3
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Date: Sat, 31 Aug 2024 00:05:07 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=5ca677b02bae72ae04bdb55cd9f38f38ac34d13c
commit 5ca677b02bae72ae04bdb55cd9f38f38ac34d13c
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2024-08-30 22:48:29 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2024-08-31 00:04:48 +0000
science/nwchem{,-data}: update 7.2.2 → 7.2.3
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