Date: Sat, 6 Nov 2021 23:56:46 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: d6b212220ff7 - main - science/nwchem: Update 7.0.2 -> 7.0.2.20211105 (current master revision) Message-ID: <202111062356.1A6Nuk7j010671@gitrepo.freebsd.org>
next in thread | raw e-mail | index | archive | help
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=d6b212220ff78cd5ac1cec293063b7b54b0099fc commit d6b212220ff78cd5ac1cec293063b7b54b0099fc Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2021-11-06 18:15:45 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2021-11-06 23:56:35 +0000 science/nwchem: Update 7.0.2 -> 7.0.2.20211105 (current master revision) Current master appears to be stable. It contains many improvements and developments. Also add the script report-qa-results.sh to simplify analysis of QA log files. --- science/nwchem/Makefile | 12 +++++++--- science/nwchem/distinfo | 8 ++++--- science/nwchem/files/patch-config_makefile.h | 35 ---------------------------- science/nwchem/files/report-qa-results.sh | 11 +++++++++ 4 files changed, 25 insertions(+), 41 deletions(-) diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index a265b1e2cbea..eecb12e4ecca 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,9 +1,12 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v -DISTVERSION= 7.0.2 +DISTVERSION= 7.0.2.20211105 DISTVERSIONSUFFIX= -release -PORTREVISION= 2 +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 +DISTFILES= dftd3.tgz:dft3 CATEGORIES= science +DIST_SUBDIR= ${PORTNAME}-${PORTVERSION} MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software @@ -21,11 +24,12 @@ LIB_DEPENDS= libblas.so:math/blas \ RUN_DEPENDS= nwchem-data>0:science/nwchem-data TEST_DEPENDS= bash:shells/bash -USES= fortran gmake perl5 shebangfix +USES= fortran gettext-runtime gmake perl5 shebangfix USE_PERL5= build USE_GITHUB= yes GH_ACCOUNT= nwchemgit +GH_TAGNAME= e41592b SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* config/64_to_32 \ ../QA/doqmtests.mpi ../QA/runtests.mpi.unix ../QA/round_esp.sh ../QA/sleep_loopqa.sh @@ -66,6 +70,8 @@ PYTHON_MAKE_ENV= PYTHONVERSION=${PYTHON_VER} NWCHEM_MODULES="all python" post-extract: @${RM} ${WRKSRC}/atomscf/src.orig + # symlink the downloaded dftd3.tgz + @${LN} -s ${DISTDIR}/${DIST_SUBDIR}/dftd3.tgz ${WRKSRC}/nwpw/nwpwlib/nwpwxc/ post-patch: @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo index edb75dcdda99..880d5511d3d8 100644 --- a/science/nwchem/distinfo +++ b/science/nwchem/distinfo @@ -1,3 +1,5 @@ -TIMESTAMP = 1602740783 -SHA256 (nwchemgit-nwchem-v7.0.2-release_GH0.tar.gz) = d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271 -SIZE (nwchemgit-nwchem-v7.0.2-release_GH0.tar.gz) = 189083916 +TIMESTAMP = 1636150934 +SHA256 (nwchem-7.0.2.20211105/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 +SIZE (nwchem-7.0.2.20211105/dftd3.tgz) = 555804 +SHA256 (nwchem-7.0.2.20211105/nwchemgit-nwchem-v7.0.2.20211105-release-e41592b_GH0.tar.gz) = 9e46a9aa7a8d9b75e13f05121d6da09a710a8110192345f764592470ce1e5097 +SIZE (nwchem-7.0.2.20211105/nwchemgit-nwchem-v7.0.2.20211105-release-e41592b_GH0.tar.gz) = 198868171 diff --git a/science/nwchem/files/patch-config_makefile.h b/science/nwchem/files/patch-config_makefile.h deleted file mode 100644 index a45164edbfb1..000000000000 --- a/science/nwchem/files/patch-config_makefile.h +++ /dev/null @@ -1,35 +0,0 @@ ---- config/makefile.h.orig 2020-10-08 04:03:38 UTC -+++ config/makefile.h -@@ -1027,9 +1027,9 @@ ifeq ($(TARGET),MACX) - FDEBUG = -O0 -g - FOPTIMIZE = -O2 -ffast-math -Wuninitialized - DEFINES += -DGFORTRAN -- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) -+ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) - ifdef GNUMAJOR -- GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) -+ GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) - GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) -@@ -1195,9 +1195,9 @@ endif - # - FOPTIMIZE+= -funroll-all-loops -mtune=native - FVECTORIZE=-O3 -ffast-math -mtune=native -mfpmath=sse -msse3 -ftree-vectorize -ftree-vectorizer-verbose=1 -fprefetch-loop-arrays -funroll-all-loops -- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) -+ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) - ifneq ($(strip $(GNUMAJOR)),) -- GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) -+ GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) - GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) -@@ -1378,7 +1378,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CY - FOPTIONS = # -Wextra -Wunused - FOPTIMIZE += -ffast-math -Wuninitialized - DEFINES += -DGFORTRAN -- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) -+ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) - ifdef GNUMAJOR - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) diff --git a/science/nwchem/files/report-qa-results.sh b/science/nwchem/files/report-qa-results.sh new file mode 100755 index 000000000000..52ec68e4e5f2 --- /dev/null +++ b/science/nwchem/files/report-qa-results.sh @@ -0,0 +1,11 @@ +#!/bin/sh + +## +## report-test-results.sh - script to report number of successes and failures in the NWChem QA log file +## + +LOG=$1 + +echo "The log file $LOG has:" +echo " - $(grep "^OK$" $LOG | wc -l) successes" +echo " - $(grep "^Failed$" $LOG | wc -l) failures"
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?202111062356.1A6Nuk7j010671>