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PORTNAME= dirac
DISTVERSION= 22.0
CATEGORIES= science # chemistry
MASTER_SITES= https://zenodo.org/record/6010450/files/
PKGNAMESUFFIX= -quantum-chemistry-software
DISTNAME= ${PORTNAME:tu}-${DISTVERSION}-Source
MAINTAINER= yuri@FreeBSD.org
COMMENT= Program for atomic & molecular relativistic all-electron calculations
LICENSE= LGPL21
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_i386= error: Type mismatch in argument 'dsetid' at (1); passed INTEGER(8) to INTEGER(4), see https://gitlab.com/dirac/dirac/-/issues/36
BUILD_DEPENDS= gmake:devel/gmake
LIB_DEPENDS= libblas.so:math/blas \
libhdf5.so:science/hdf5 \
liblapack.so:math/lapack
USES= cmake:noninja,testing fortran python shebangfix
#USE_GITLAB= yes
#GL_COMMIT= 37b755410d9fdcd9b5e7bba6e43ceb7d5c7b9dae
SHEBANG_FILES= pam.in \
utils/process_schema.py \
utils/dirac_data.py
CMAKE_OFF= ENABLE_EXATENSOR \
ENABLE_PCMSOLVER # PCMSolver integration is broken, see https://gitlab.com/dirac/dirac/-/issues/33 and https://gitlab.com/dirac/dirac/-/issues/34
CMAKE_ARGS= -DMKL_FLAG=off
CFLAGS+= -DSYS_LINUX # see https://gitlab.com/dirac/dirac/-/issues/32
CXXFLAGS+= -DSYS_LINUX
FFLAGS+= -DSYS_LINUX
LDFLAGS+= -llapack -lblas
BINARY_ALIAS= make=${GMAKE} \
python=${PYTHON_CMD} \
python3=${PYTHON_CMD}
# 2 tests are known to fail, see https://gitlab.com/dirac/dirac/-/issues/35
.include <bsd.port.mk>
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