34ce1bef94
based upon the DFT++ algebraic framework introduced in Computer Physics Communications 128, 1-45 (June 2000). This framework allows us to transparently separate the computational guts (cache optimization, parallelization, etc.) from the introduction of new representations (plane waves, wavelets) and new physics (new density functionals, linear response theory, dielectric solutions). The software is fully cache and register optimized, and runs in serial, threaded, MPI and mixed threaded-MPI parallel environments.
83 lines
2.8 KiB
Makefile
83 lines
2.8 KiB
Makefile
# New ports collection makefile for: dft++
|
|
# Date Created: 18 March 2004
|
|
# Whom: NAKATA Maho <maho@FreeBSD.org>
|
|
#
|
|
# $FreeBSD$
|
|
#
|
|
|
|
PORTNAME= dft++
|
|
PORTVERSION= 3.0
|
|
CATEGORIES= science
|
|
MASTER_SITES= http://dft.physics.cornell.edu/src/ \
|
|
http://dft.physics.cornell.edu/example/:example
|
|
DISTFILES= ${PORTNAME}.v${PORTVERSION}.tar.gz
|
|
.if !defined(NOPORTDOCS)
|
|
DISTFILES+= dft.in:example si_psp.tar:example output:example
|
|
.endif
|
|
DIST_SUBDIR= dft++
|
|
EXTRACT_ONLY= ${PORTNAME}.v${PORTVERSION}.tar.gz
|
|
|
|
MAINTAINER= maho@FreeBSD.org
|
|
COMMENT= DFT++, A density functional software
|
|
|
|
LIB_DEPENDS= atlas:${PORTSDIR}/math/atlas\
|
|
fftw.2:${PORTSDIR}/math/fftw
|
|
|
|
WRKSRC= ${WRKDIR}/${PORTNAME}-${PORTVERSION}
|
|
USE_GMAKE= yes
|
|
USE_REINPLACE= yes
|
|
LAPACK= -lalapack -lcblas -lf77blas -lg2c -latlas
|
|
FFTW= -lfftw
|
|
|
|
.if defined(WITH_OPTIMIZED_FLAGS)
|
|
OPTIMIZED_FLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
|
|
.if (${MACHINE_ARCH} == "i386")
|
|
OPTIMIZED_FLAGS+= -mcpu=i686 -march=i686 -mfancy-math-387 -mpreferred-stack-boundary=3
|
|
.endif # i386
|
|
.endif
|
|
|
|
pre-patch:
|
|
${CP} ${WRKSRC}/makefile ${WRKSRC}/makefile-pw
|
|
${CP} ${WRKSRC}/makefile ${WRKSRC}/makefile-wl
|
|
|
|
pre-configure:
|
|
@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
|
|
@${REINPLACE_CMD} -e ' s|%%FC%%|${FC}|g ; \
|
|
s|%%CC%%|${CC}|g ; \
|
|
s|%%CXX%%|${CXX}|g ; \
|
|
s|%%OPTIMIZED_FLAGS%%|${OPTIMIZED_FLAGS}|g ; \
|
|
s|%%LAPACK%%|${LAPACK}|g ; \
|
|
s|%%FFTW%%|${FFTW}|g ; \
|
|
s|%%LOCALBASE%%|${LOCALBASE}|g ; \
|
|
s|%%FFLAGS%%|${FFLAGS}|g ; \
|
|
s|%%CFLAGS%%|${CFLAGS}|g ; \
|
|
s|%%CXXFLAGS%%|${CXXFLAGS}|g ;' ${WRKSRC}/makefile.local-pw
|
|
@${REINPLACE_CMD} -e ' s|%%FC%%|${FC}|g ; \
|
|
s|%%CC%%|${CC}|g ; \
|
|
s|%%CXX%%|${CXX}|g ; \
|
|
s|%%LAPACK%%|${LAPACK}|g ; \
|
|
s|%%FFTW%%|${FFTW}|g ; \
|
|
s|%%OPTIMIZED_FLAGS%%|${OPTIMIZED_FLAGS}|g ; \
|
|
s|%%FFLAGS%%|${FFLAGS}|g ; \
|
|
s|%%CFLAGS%%|${CFLAGS}|g ; \
|
|
s|%%LOCALBASE%%|${LOCALBASE}|g ; \
|
|
s|%%CXXFLAGS%%|${CXXFLAGS}|g ;' ${WRKSRC}/makefile.local-wl
|
|
|
|
do-build:
|
|
@cd ${WRKSRC} ; ${GMAKE} -f makefile-pw dft-pw
|
|
@cd ${WRKSRC} ; ${GMAKE} -f makefile-pw clean
|
|
@cd ${WRKSRC} ; ${GMAKE} -f makefile-wl dft-wl
|
|
|
|
do-install:
|
|
@${INSTALL_PROGRAM} ${WRKSRC}/dft-pw ${PREFIX}/bin
|
|
@${INSTALL_PROGRAM} ${WRKSRC}/dft-wl ${PREFIX}/bin
|
|
.if !defined(NOPORTDOCS)
|
|
@${MKDIR} ${EXAMPLESDIR}
|
|
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/dft.in ${EXAMPLESDIR}
|
|
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/output ${EXAMPLESDIR}
|
|
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/si_psp.tar ${EXAMPLESDIR}
|
|
@${TAR} xf ${DISTDIR}/${DIST_SUBDIR}/si_psp.tar -C ${EXAMPLESDIR}
|
|
@${CHOWN} -R ${SHAREOWN}:${SHAREGRP} ${EXAMPLESDIR}
|
|
.endif
|
|
|
|
.include <bsd.port.mk>
|