svn commit: r479076 - head/science/cp2k

[Yuri Victorovich]

Author: yuri
Date: Thu Sep  6 00:58:22 2018
New Revision: 479076
URL: https://svnweb.freebsd.org/changeset/ports/479076

Log:
  science/cp2k: Add multiprocessing options MPI and OPENMP_MPI
  
  The set of builds is defined in the project itself.

Modified:
  head/science/cp2k/Makefile
  head/science/cp2k/distinfo

Modified: head/science/cp2k/Makefile
==============================================================================
--- head/science/cp2k/Makefile	Thu Sep  6 00:57:36 2018	(r479075)
+++ head/science/cp2k/Makefile	Thu Sep  6 00:58:22 2018	(r479076)
@@ -2,9 +2,14 @@
 
 PORTNAME=	cp2k
 DISTVERSION=	6.1
+PORTREVISION=	1
 CATEGORIES=	science
 MASTER_SITES=	SF/${PORTNAME}/
 
+PATCH_SITES=	https://github.com/${PORTNAME}/${PORTNAME}/commit/
+PATCHFILES=	f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch:-p2 \
+		d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch:-p2
+
 MAINTAINER=	yuri at FreeBSD.org
 COMMENT=	Quantum chemistry and solid state physics software package
 
@@ -14,7 +19,7 @@ LIB_DEPENDS=	libblas.so:math/blas \
 		libfftw3.so:math/fftw3 \
 		liblapack.so:math/lapack
 
-USES=		fortran gmake python:build tar:bz2
+USES=		fortran gmake localbase:ldflags python:build tar:bz2
 
 MAKEFILE=	${WRKSRC}/makefiles/Makefile
 MAKE_ARGS=	XARCH=FreeBSD-${NOLIBINT}libint-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT}
@@ -26,7 +31,7 @@ BINARY_ALIAS=	python=${PYTHON_CMD}
 
 OPTIONS_DEFINE=		LIBINT
 OPTIONS_SINGLE=		MULTIPROCESSING
-OPTIONS_SINGLE_MULTIPROCESSING=		SERIAL OPENMP # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile
+OPTIONS_SINGLE_MULTIPROCESSING=		SERIAL OPENMP MPI OPENMP_MPI # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile
 OPTIONS_DEFAULT=	LIBINT SERIAL
 MULTIPROCESSING_DESC=	Multiprocessing
 
@@ -38,13 +43,21 @@ SERIAL_DESC=		Single core (no multiprocessing)
 SERIAL_VARS=		VERSION=sopt
 
 OPENMP_VARS=		VERSION=ssmp
-OPENMP_LIB_DEPENDS=	libomp.so:devel/openmp
 OPENMP_BROKEN=		undefined reference to `dfftw_plan_with_nthreads_': https://github.com/cp2k/cp2k/issues/12 (need OPENMP=on in math/fftw3 ?)
 
+MPI_VARS=		VERSION=popt
+MPI_LIB_DEPENDS=	libmpich.so:net/mpich2 \
+			libscalapack.so:math/scalapack
+
+OPENMP_MPI_DESC=	Enable both OpenMP and MPI
+OPENMP_MPI_VARS=	VERSION=psmp
+OPENMP_MPI_LIB_DEPENDS=	${MPI_LIB_DEPENDS}
+OPENMP_MPI_BROKEN=	${OPENMP_BROKEN}
+
 PLIST_FILES=		bin/${PORTNAME}
 
 post-patch:
-	@${REINPLACE_CMD} 's|^LIBS.*=.*|& ${LDFLAGS}|' ${WRKSRC}/arch/FreeBSD-*
+	@${REINPLACE_CMD} 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|' ${WRKSRC}/arch/FreeBSD-*
 
 pre-build:
 	@${MKDIR} ${BUILD_WRKSRC}

Modified: head/science/cp2k/distinfo
==============================================================================
--- head/science/cp2k/distinfo	Thu Sep  6 00:57:36 2018	(r479075)
+++ head/science/cp2k/distinfo	Thu Sep  6 00:58:22 2018	(r479076)
@@ -1,3 +1,7 @@
-TIMESTAMP = 1536086561
+TIMESTAMP = 1536129970
 SHA256 (cp2k-6.1.tar.bz2) = af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b
 SIZE (cp2k-6.1.tar.bz2) = 55139278
+SHA256 (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 5c7a010738e52cd9f0c8d8e10e3627dae7e2f05833cce343f87b0dbb7c7e6531
+SIZE (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 1418
+SHA256 (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 4cf2a15b3b859b07f11e21bd2a928cb2ac78866a2174e06551c861e633eb112d
+SIZE (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 3823