Yuri Victorovich
76 lines
2.0 KiB
Makefile
76 lines
2.0 KiB
Makefile
PORTNAME= cp2k
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DISTVERSIONPREFIX= v
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DISTVERSION= 2026.1
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PORTREVISION= 3
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry and solid state physics software package
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WWW= https://www.cp2k.org/ \
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https://github.com/cp2k/cp2k
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LICENSE= GPLv2+
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LICENSE_FILE= ${WRKSRC}/LICENSE
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.if !exists(/usr/include/omp.h)
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BROKEN= requires OpenMP support that is missing on this architecture
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.endif
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BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR}
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LIB_DEPENDS= libdbcsr.so:math/dbcsr \
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libfftw3.so:math/fftw3 \
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libopenblas.so:math/openblas
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RUN_DEPENDS= cp2k-data>0:science/cp2k-data
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TEST_DEPENDS= bash:shells/bash
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USES= cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2
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USE_GCC= yes # OpenMP is used from both Fortan and C code, therefore C code should be compiled with GCC, otherwise it fails at run-time (same in dbcsr)
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USE_GITHUB= yes
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SHEBANG_GLOB= *.py
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GCC_VERSION= ${GCC_DEFAULT}
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MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \
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DATA_DIR=${DATADIR}
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FFLAGS+= -D__NO_STATM_ACCESS
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BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
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OPTIONS_DEFINE= LIBINT MPIX
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OPTIONS_DEFAULT= MPIX # LIBINT
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LIBINT_DESC= Use libint to evaluate integrals
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LIBINT_CMAKE_BOOL= CP2K_USE_LIBINT2
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LIBINT_LIB_DEPENDS= libint2.so:science/libint2
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LIBINT_BROKEN= missing fortran support
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MPIX_DESC= Enable MPI
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MPIX_CMAKE_BOOL= CP2K_USE_MPI
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MPIX_USES= mpi:mpich
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MPIX_LIB_DEPENDS= libscalapack.so:math/scalapack
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MPIX_VARS= EXE_VERSION=psmp
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MPIX_VARS_OFF= EXE_VERSION=ssmp
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PLIST_SUB= SUFFIX=.${EXE_VERSION}
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do-test: install
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@cd ${WRKSRC}/ && \
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${SETENV} ${MAKE_ENV} CP2K_STEM=${PREFIX}/bin/cp2k \
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./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION}
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# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
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# tests as of 2026.1:
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# Number of FAILED tests 0
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# Number of WRONG tests 0
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# Number of CORRECT tests 3038
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# Total number of tests 3038
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#
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# Summary: correct: 3038 / 3038; 20min
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# Status: OK
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.include <bsd.port.mk>
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