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Commit b5f69990 authored by Yuri Victorovich's avatar Yuri Victorovich
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science/mopac: Update 7.1.15 -> 22.0.5

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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>
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
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
......@@ -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 \
......
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