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 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 @@ -1,34 +1,34 @@ PORTNAME= qcengine DISTVERSION= 0.25.0 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) WWW= https://github.com/MolSSI/QCEngine LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${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 \ xtb:science/xtb \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR} # last dependencies above are for specific quantum chemistry packages to test with TODO torchani,mopac,openmm,psi4,torsiondrive,mdi USES= python:3.8+ USE_PYTHON= distutils concurrent autoplist pytest # 1 test fails, see https://github.com/MolSSI/QCEngine/issues/377 NO_ARCH= yes .include