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PORTNAME= cp2k
DISTVERSIONPREFIX= v
DISTVERSION= 2026.1
PORTREVISION= 1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Quantum chemistry and solid state physics software package
WWW= https://www.cp2k.org/ \
https://github.com/cp2k/cp2k
LICENSE= GPLv2+
LICENSE_FILE= ${WRKSRC}/LICENSE
.if !exists(/usr/include/omp.h)
BROKEN= requires OpenMP support that is missing on this architecture
.endif
BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR}
LIB_DEPENDS= libdbcsr.so:math/dbcsr \
libfftw3.so:math/fftw3 \
libopenblas.so:math/openblas
RUN_DEPENDS= cp2k-data>0:science/cp2k-data
TEST_DEPENDS= bash:shells/bash
USES= cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2
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)
USE_GITHUB= yes
SHEBANG_GLOB= *.py
GCC_VERSION= ${GCC_DEFAULT}
MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \
DATA_DIR=${DATADIR}
FFLAGS+= -D__NO_STATM_ACCESS
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
OPTIONS_DEFINE= LIBINT MPIX
OPTIONS_DEFAULT= MPIX # LIBINT
LIBINT_DESC= Use libint to evaluate integrals
LIBINT_CMAKE_BOOL= CP2K_USE_LIBINT2
LIBINT_LIB_DEPENDS= libint2.so:science/libint2
LIBINT_BROKEN= missing fortran support
MPIX_DESC= Enable MPI
MPIX_CMAKE_BOOL= CP2K_USE_MPI
MPIX_USES= mpi:mpich
MPIX_LIB_DEPENDS= libscalapack.so:math/scalapack
MPIX_VARS= EXE_VERSION=psmp
MPIX_VARS_OFF= EXE_VERSION=ssmp
PLIST_SUB= SUFFIX=.${EXE_VERSION}
do-test: install
@cd ${WRKSRC}/ && \
${SETENV} ${MAKE_ENV} CP2K_STEM=${PREFIX}/bin/cp2k \
./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION}
# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
# tests as of 2026.1:
# Number of FAILED tests 0
# Number of WRONG tests 0
# Number of CORRECT tests 3038
# Total number of tests 3038
#
# Summary: correct: 3038 / 3038; 20min
# Status: OK
.include <bsd.port.mk>
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