git: b5f6999039f4 - main - science/mopac: Update 7.1.15 -> 22.0.5

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=b5f6999039f41dd29c9b7c4f7ab4294926c3ef30

commit b5f6999039f41dd29c9b7c4f7ab4294926c3ef30
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-11-15 04:49:15 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-11-15 04:49:15 +0000

    science/mopac: Update 7.1.15 -> 22.0.5
---
 science/mopac/Makefile       | 47 +++++++++++++++++---------------------------
 science/mopac/distinfo       |  6 +++---
 science/mopac/pkg-plist      |  8 --------
 science/py-qcengine/Makefile |  2 +-
 4 files changed, 22 insertions(+), 41 deletions(-)

diff --git a/science/mopac/Makefile b/science/mopac/Makefile
index cd15f9982ca8..a0835c53f71f 100644
--- a/science/mopac/Makefile
+++ b/science/mopac/Makefile
@@ -1,43 +1,32 @@
 PORTNAME=	mopac
-PORTVERSION=	7.${MOPAC_SUBVERSION}
-PORTREVISION=	8
+DISTVERSIONPREFIX=	v
+DISTVERSION=	22.0.5
 PORTEPOCH=	1
 CATEGORIES=	science # chemistry
-MASTER_SITES=	http://bioinformatics.org/ghemical/download/%SUBDIR%/
-MASTER_SITE_SUBDIR=	release20111012 current
-DISTNAME=	mopac7-${MOPAC_SUBVERSION}
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Semi-empirical (MNDO, etc.) molecular orbital calculation
-WWW=		https://bioinformatics.org/ghemical/
+WWW=		http://openmopac.net/
 
-LICENSE=	GPLv2+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
 
-USES=		fortran gmake libtool pathfix
-GNU_CONFIGURE=	yes
-INSTALL_TARGET=	install-strip
-USE_LDCONFIG=	yes
-
-CPPFLAGS+=	-I${LOCALBASE}/include
-LDFLAGS+=	-L${LOCALBASE}/lib
+TEST_DEPENDS=	${PYNUMPY}
 
-PORTEXAMPLES=	*
-
-OPTIONS_DEFINE=	EXAMPLES
+USES=		blaslapack:openblas cmake:testing fortran python:test
+USE_LDCONFIG=	yes
 
-MOPAC_SUBVERSION=	1.15
+USE_GITHUB=	yes
+GH_ACCOUNT=	openmopac
 
-post-patch:
-	@${REINPLACE_CMD} -e '/usage/s|run_||g' \
-		-e 's|./src/mopac7|${PREFIX}/libexec/mopac7|g' \
-		${WRKSRC}/run_${PORTNAME}7
+CMAKE_OFF=	TESTS
+CMAKE_TESTING_ON=	TESTS
+CMAKE_ARGS=	-DPython3_EXECUTABLE=${PYTHON_CMD} #-DPython3_NumPy_INCLUDE_DIRS=${PYTHONPREFIX_SITELIBDIR}/numpy/core/include
 
-post-install:
-	${INSTALL_SCRIPT} ${WRKSRC}/run_${PORTNAME}7 \
-		${STAGEDIR}${PREFIX}/bin/${PORTNAME}7
-	${INSTALL_PROGRAM} ${WRKSRC}/fortran/.libs/${PORTNAME}7 \
-		${STAGEDIR}${PREFIX}/libexec/${PORTNAME}7
-	@${MKDIR} ${STAGEDIR}${EXAMPLESDIR}/test
-	${INSTALL_DATA} ${WRKSRC}/tests/*.dat ${STAGEDIR}${EXAMPLESDIR}/test
+PLIST_FILES=	bin/mopac \
+		bin/mopac-makpol \
+		bin/mopac-param \
+		lib/libmopac.so \
+		lib/libmopac.so.1
 
 .include <bsd.port.mk>
diff --git a/science/mopac/distinfo b/science/mopac/distinfo
index 2a8943e72967..d7a3f812a0fe 100644
--- a/science/mopac/distinfo
+++ b/science/mopac/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1655625116
-SHA256 (mopac7-1.15.tar.gz) = 6d7ac5d78522db70f7794fd816cea32829cfa9e93774202fe80ba5a54375fbaa
-SIZE (mopac7-1.15.tar.gz) = 764547
+TIMESTAMP = 1668486249
+SHA256 (openmopac-mopac-v22.0.5_GH0.tar.gz) = 48214514a7879fc5253db932a397fbfea0f35627c66694e170db1323454a1acc
+SIZE (openmopac-mopac-v22.0.5_GH0.tar.gz) = 15781547
diff --git a/science/mopac/pkg-plist b/science/mopac/pkg-plist
deleted file mode 100644
index 662c639fbc56..000000000000
--- a/science/mopac/pkg-plist
+++ /dev/null
@@ -1,8 +0,0 @@
-bin/mopac7
-include/mopac7/libmopac7.h
-lib/libmopac7.a
-lib/libmopac7.so
-lib/libmopac7.so.1
-lib/libmopac7.so.1.0.13
-libdata/pkgconfig/libmopac7.pc
-libexec/mopac7
diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile
index fa03f6ece4ac..9cc06637eceb 100644
--- a/science/py-qcengine/Makefile
+++ b/science/py-qcengine/Makefile
@@ -17,7 +17,7 @@ RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLA
 		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
 TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
-		mopac>0:science/mopac \
+		mopac:science/mopac \
 		mrchem:science/${PYTHON_PKGNAMEPREFIX}mrchem \
 		nwchem:science/nwchem \
 		rdkit>0:science/rdkit \