git: 448d66dd0308 - main - science/nwchem: Update 7.0.2-20220224 → 7.2.0

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=448d66dd0308f4870d76e76e3fd889fc17cf0c44

commit 448d66dd0308f4870d76e76e3fd889fc17cf0c44
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-03-13 15:07:01 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-03-13 18:51:36 +0000

    science/nwchem: Update 7.0.2-20220224 → 7.2.0
    
    Reported by:    portscout
---
 science/nwchem/Makefile | 14 +++++++-------
 science/nwchem/distinfo | 14 +++++++-------
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile
index 778444fc538f..d04842659465 100644
--- a/science/nwchem/Makefile
+++ b/science/nwchem/Makefile
@@ -1,13 +1,13 @@
 PORTNAME=	nwchem
 DISTVERSIONPREFIX=	v
-DISTVERSION=	7.0.2-20220224
+DISTVERSION=	7.2.0
 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 \
 		https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/:libxc
 DISTFILES=	dftd3.tgz:dft3 \
 		libxc-${LIBXC_VERSION}.tar.gz:libxc
-CATEGORIES=	science
 DIST_SUBDIR=	${PORTNAME}-${PORTVERSION}
 EXTRACT_ONLY=	${DISTNAME}.tar.gz
 
@@ -24,16 +24,16 @@ BROKEN_aarch64=	fails to build: gfortran10: error: unrecognized command-line opt
 
 BUILD_DEPENDS=	bash:shells/bash
 LIB_DEPENDS=	libblas.so:math/blas \
-		libga.so:devel/ga
+		libga.so:devel/ga \
+		libhwloc.so:devel/hwloc2
 RUN_DEPENDS=	nwchem-data>0:science/nwchem-data
 TEST_DEPENDS=	bash:shells/bash
 
-USES=		fortran gettext-runtime gmake perl5
+USES=		fortran gettext-runtime gmake perl5 pkgconfig
 USE_PERL5=	build
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	nwchemgit
-GH_TAGNAME=	7a73690b20764d26dc9fdfae9ff0c110253fbf6f
 
 MAKEFILE=	GNUmakefile
 ARCH_64BIT=	${ARCH:C/.*64.*/64/:S/${ARCH}//}
@@ -49,9 +49,9 @@ BINARY_ALIAS+=	make=${GMAKE} # only for LIBXC
 
 PLIST_FILES=	bin/nwchem etc/nwchemrc
 
-LIBXC_VERSION=	5.2.0 # from src/libext/libxc/build_libxc.sh
+LIBXC_VERSION=	6.1.0 # from src/libext/libxc/build_libxc.sh
 
-OPTIONS_DEFINE=		LIBXC PYTHON
+OPTIONS_DEFINE=		LIBXC PYTHON # more potential optional dependencies are listed in src/libext/GNUmakefile
 OPTIONS_DEFAULT=	LIBXC PYTHON MPICH # the default should be the same as for the MPI option in math/scalapack and devel/ga
 OPTIONS_RADIO=		MPI
 OPTIONS_RADIO_MPI=	NOMPI MPICH OPENMPI
diff --git a/science/nwchem/distinfo b/science/nwchem/distinfo
index c7c330e79736..2d746d930c32 100644
--- a/science/nwchem/distinfo
+++ b/science/nwchem/distinfo
@@ -1,7 +1,7 @@
-TIMESTAMP = 1669871913
-SHA256 (nwchem-7.0.2.20220224/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59
-SIZE (nwchem-7.0.2.20220224/dftd3.tgz) = 555804
-SHA256 (nwchem-7.0.2.20220224/libxc-5.2.0.tar.gz) = 30e073ab06638c1e41a3207ec755dee6f516bdcf87988ab89bacafd6b5d3c7a5
-SIZE (nwchem-7.0.2.20220224/libxc-5.2.0.tar.gz) = 46419844
-SHA256 (nwchem-7.0.2.20220224/nwchemgit-nwchem-v7.0.2-20220224-release-7a73690b20764d26dc9fdfae9ff0c110253fbf6f_GH0.tar.gz) = 1abcb6a36e68b84dba7eedd0b12b38c65d86acbfdfa9fca7be17fd28cba3d2e6
-SIZE (nwchem-7.0.2.20220224/nwchemgit-nwchem-v7.0.2-20220224-release-7a73690b20764d26dc9fdfae9ff0c110253fbf6f_GH0.tar.gz) = 213619006
+TIMESTAMP = 1678699935
+SHA256 (nwchem-7.2.0/dftd3.tgz) = d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59
+SIZE (nwchem-7.2.0/dftd3.tgz) = 555804
+SHA256 (nwchem-7.2.0/libxc-6.1.0.tar.gz) = f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf
+SIZE (nwchem-7.2.0/libxc-6.1.0.tar.gz) = 64587311
+SHA256 (nwchem-7.2.0/nwchemgit-nwchem-v7.2.0-release_GH0.tar.gz) = 321c57a1994fd12546cb0d5f86c3bd8bd305d4420a9d7d416f3d765c428cdae4
+SIZE (nwchem-7.2.0/nwchemgit-nwchem-v7.2.0-release_GH0.tar.gz) = 210819912