diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index 654f49522379..2a5c64abb998 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,63 +1,62 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v DISTVERSION= 2024.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package WWW= https://www.cp2k.org/ 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_GITHUB= yes SHEBANG_GLOB= *.py GCC_VERSION= ${GCC_DEFAULT} # ${_USE_GCC} MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \ DATA_DIR=${DATADIR} FFLAGS+= -D__NO_STATM_ACCESS -FCFLAGS+= -D__NO_STATM_ACCESS BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= LIBINT MPIX OPTIONS_DEFAULT= #LIBINT MPI 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_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 x ${EXE_VERSION} # build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md .include diff --git a/science/cp2k/files/patch-src_base_machine.F b/science/cp2k/files/patch-src_base_machine.F deleted file mode 100644 index 6cb939e2f057..000000000000 --- a/science/cp2k/files/patch-src_base_machine.F +++ /dev/null @@ -1,11 +0,0 @@ ---- src/base/machine.F.orig 2024-08-25 22:12:03 UTC -+++ src/base/machine.F -@@ -337,7 +337,7 @@ CONTAINS - ! __NO_STATM_ACCESS can be used to disable the stuff, if getpagesize - ! lead to linking errors or /proc/self/statm can not be opened - ! --#if defined(__NO_STATM_ACCESS) -+#if 1 || defined(__NO_STATM_ACCESS) - mem_local = 0 - #else - INTEGER(KIND=int_8) :: m1, m2, m3