git: d6b212220ff7 - main - science/nwchem: Update 7.0.2 -> 7.0.2.20211105 (current master revision)

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Sat, 06 Nov 2021 23:56:46 UTC
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"