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PORTNAME= openmolcas
DISTVERSION= 22.06
PORTREVISION= 2
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
COMMENT= Quantum chemistry software package
WWW= https://gitlab.com/Molcas/OpenMolcas
LICENSE= LGPL21
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_armv7= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375
BROKEN_i386= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375
BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} \
chemps2:science/chemps2
LIB_DEPENDS= libhdf5.so:science/hdf5 \
libsz.so:science/libaec \
libxc.so:science/libxc
USES= cmake:testing fortran python shebangfix
USE_GCC= yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351
USE_GITLAB= yes
GL_ACCOUNT= Molcas
GL_PROJECT= OpenMolcas
GL_COMMIT= 17238da5c339c41ddf14ceb88f139d57143d7a14
USE_GITHUB= nodefault
GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \
ilyak:libefp:7d1ff5fd:libefp/External/efp \
mcodev31:libmsym:0c47befe:libmsym/External/libmsym \
libwfa:libwfa:bbe3392a:libwfa/External/libwfa
SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version
SHEBANG_GLOB= *.py
CMAKE_ON= CHEMPS2 EFPLIB MSYM # TODO GEN1INT - package doesn't install itself, WFA - breaks due to https://gitlab.com/conradsnicta/armadillo-code/-/issues/216
CMAKE_ARGS= -DEXTERNAL_LIBXC:STRING=${LOCALBASE} \
-DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER}
CMAKE_OFF= BUILD_TESTING
CMAKE_INSTALL_PREFIX= ${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352
BINARY_ALIAS= cpp=${CPP} # cpp is called from cmake scripts
BINARY_ALIAS+= python3=${PYTHON_CMD} # cpp is called from cmake scripts
post-patch:
# fix python path
@${REINPLACE_CMD} -e "s|'/usr/bin/env python3'|'${PYTHON_CMD}'|" ${WRKSRC}/Tools/pymolcas/export.py
post-install:
# remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354
@${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib
# remove unnecessary fines
@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md
@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE
# remove empty include directory
@${RMDIR} ${STAGEDIR}${DATADIR}/include
# remove empty doc directory
@${RMDIR} ${STAGEDIR}${DATADIR}/doc
post-test: # A total of 5 test(s) failed, with 3 critical failure(s), see https://gitlab.com/Molcas/OpenMolcas/-/issues/369
@cd ${BUILD_WRKSRC} && ${STAGEDIR}${DATADIR}/pymolcas verify
.include <bsd.port.mk>
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