diff options
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/dft++/Makefile | 83 | ||||
| -rw-r--r-- | science/dft++/distinfo | 8 | ||||
| -rw-r--r-- | science/dft++/files/patch-makefile-pw | 26 | ||||
| -rw-r--r-- | science/dft++/files/patch-makefile-wl | 11 | ||||
| -rw-r--r-- | science/dft++/files/patch-makefile.local-pw | 99 | ||||
| -rw-r--r-- | science/dft++/files/patch-makefile.local-wl | 99 | ||||
| -rw-r--r-- | science/dft++/pkg-descr | 20 | ||||
| -rw-r--r-- | science/dft++/pkg-plist | 11 |
9 files changed, 358 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index 9f3cacd009a6..2e8074346b04 100644 --- a/science/Makefile +++ b/science/Makefile @@ -9,6 +9,7 @@ SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += clhep + SUBDIR += dft++ SUBDIR += euler SUBDIR += felt SUBDIR += flounder diff --git a/science/dft++/Makefile b/science/dft++/Makefile new file mode 100644 index 000000000000..3477af569d5c --- /dev/null +++ b/science/dft++/Makefile @@ -0,0 +1,83 @@ +# 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> diff --git a/science/dft++/distinfo b/science/dft++/distinfo new file mode 100644 index 000000000000..0f67c8718e04 --- /dev/null +++ b/science/dft++/distinfo @@ -0,0 +1,8 @@ +MD5 (dft++/dft++.v3.0.tar.gz) = c8272ef2b9bb955a2c9db8840d08424d +SIZE (dft++/dft++.v3.0.tar.gz) = 356235 +MD5 (dft++/dft.in) = c8547142048315619f05b98d9041636f +SIZE (dft++/dft.in) = 3203 +MD5 (dft++/si_psp.tar) = 9f9c86f4bc4b0e4e1c2b0dd46440c282 +SIZE (dft++/si_psp.tar) = 102400 +MD5 (dft++/output) = a33c69fff62e5be5a61c6acbc5ece822 +SIZE (dft++/output) = 245937 diff --git a/science/dft++/files/patch-makefile-pw b/science/dft++/files/patch-makefile-pw new file mode 100644 index 000000000000..369fee0d0c59 --- /dev/null +++ b/science/dft++/files/patch-makefile-pw @@ -0,0 +1,26 @@ +--- makefile-pw~ Sat Mar 20 11:54:12 2004 ++++ makefile-pw Sat Mar 20 11:55:09 2004 +@@ -95,18 +95,18 @@ + # Decide, based on BASIS, which basis to use. + # + # For plane waves... +-#BASISOPT = -DPLANEWAVES +-#BASIS_OBJS = ${PW_OBJS} ++BASISOPT = -DPLANEWAVES ++BASIS_OBJS = ${PW_OBJS} + # + # For wavelets... +-BASISOPT = -DWAVELETS -Dnewgridtype +-BASIS_OBJS = ${WL_OBJS} ++#BASISOPT = -DWAVELETS -Dnewgridtype ++#BASIS_OBJS = ${WL_OBJS} + + # + # Include the machine dependent (local) makefile defining compilers, + # Linking options, etc. etc. + # +-include makefile.local ++include makefile.local-pw + + # + # Object files used to interface to lapack routines (in plain C and F77) diff --git a/science/dft++/files/patch-makefile-wl b/science/dft++/files/patch-makefile-wl new file mode 100644 index 000000000000..36923f73645a --- /dev/null +++ b/science/dft++/files/patch-makefile-wl @@ -0,0 +1,11 @@ +--- makefile-wl.org Fri May 23 10:49:12 2003 ++++ makefile-wl Sat Mar 20 11:51:51 2004 +@@ -106,7 +106,7 @@ + # Include the machine dependent (local) makefile defining compilers, + # Linking options, etc. etc. + # +-include makefile.local ++include makefile.local-wl + + # + # Object files used to interface to lapack routines (in plain C and F77) diff --git a/science/dft++/files/patch-makefile.local-pw b/science/dft++/files/patch-makefile.local-pw new file mode 100644 index 000000000000..735f841999da --- /dev/null +++ b/science/dft++/files/patch-makefile.local-pw @@ -0,0 +1,99 @@ +--- /dev/null Sat Mar 20 00:09:42 2004 ++++ makefile.local-pw Sat Mar 20 00:01:36 2004 +@@ -0,0 +1,96 @@ ++# ++# This makefile is included from 'makefile'. It defines the ++# various machine dependent things such as compiler commands, ++# directories, libraries, etc. ++# ++ ++# ++# FFTW directories ++# ++FFTW_DIR = -I%%LOCALBASE%%/include ++FFTW_LIB_DIR = -L%%LOCALBASE%%/lib ++ ++# ++# The matrix diagonalization libraries, object, and and compile options ++# (LAPACK, ESSL, or the in-house supplied Jacobi diagonalizer). ++# ++# MATDIAG_OBJ must be either lapackdiagF77.o, essldiagF77.o, or jacobi.o ++# depending on which library you are going to use. ++# ++# MATDIAG_OPTS tells the system which library you will be using (i.e. ++# whether you're linking to lapackdiagF77.o, essldiagF77.o, or jacobi.o). ++# Set it to one of -DDFT_USE_LAPACK, -DDFT_USE_ESSL, or -DDFT_USE_JACOBI ++# ++# MATDIAG_LIB_DIR is the directory where the lapack library lives ++# (needed if the complier can't find it automatically) ++# If using jacobi.o, set it to ".". ++# ++MATDIAG_OBJ = matdiagC.o ++MATDIAG_OPTS = -DDFT_USE_LAPACK ++MATDIAG_LIB_DIR = -L. ++ ++# ++# Our libraries: FFTW, math library, and possible LAPACK/BLAS libraries ++# ++LIBS = ${FFTW_LIB_DIR} ${MATDIAG_LIB_DIR} %%LAPACK%% %%FFTW%% -lm ++# ++ ++# ++# Optimization options for all compilers ++# ++OPTIM_OPTS = %%OPTIMIZED_FLAGS%% ++ ++# ++# Parallelization options: machine dependent ones go here, **PLUS** ++# ++# put -DDFT_THREAD to use POSIX threads (SMP) ++# put -DDFT_MPI to use MPI (DMP) ++# (you can specify both if needed) ++# ++PARALLEL_OPTS = ++ ++# ++# Compiler flags for all compilers ++# ++COMPILE_OPTS = -g -I. -Icommands ${FFTW_DIR} \ ++ ${OPTIM_OPTS} ${PARALLEL_OPTS} ${MATDIAG_OPTS} ++ ++# ++# C++ compiler and options ++# ++CPLUSPLUS = %%CXX%% ++CPLUSPLUSOPTS = ${COMPILE_OPTS} ++ ++# ++# C compiler and options ++# ++CC = %%CC%% ++CCOPTS = ${COMPILE_OPTS} ++ ++# ++# F77 compiler and options ++# ++F77 = %%FC%% ++F77OPTS = ${COMPILE_OPTS} ++ ++# ++# Linker to use ++# ++# Note: on some linux platforms, using ${F77} as the linker works ++# better (then you exclude any -lf2c libraries). ++# ++LINKER = ${CPLUSPLUS} ++ ++# ++# Linking options: static/dynamic flags, etc., if any ++# ++LINKOPTS = ${CPLUSPLUSOPTS} ++ ++ ++ ++ ++ ++ ++ ++ ++ diff --git a/science/dft++/files/patch-makefile.local-wl b/science/dft++/files/patch-makefile.local-wl new file mode 100644 index 000000000000..e528ab649c11 --- /dev/null +++ b/science/dft++/files/patch-makefile.local-wl @@ -0,0 +1,99 @@ +--- /dev/null Sat Mar 20 00:09:42 2004 ++++ makefile.local-wl Sat Mar 20 00:01:30 2004 +@@ -0,0 +1,96 @@ ++# ++# This makefile is included from 'makefile'. It defines the ++# various machine dependent things such as compiler commands, ++# directories, libraries, etc. ++# ++ ++# ++# FFTW directories ++# ++FFTW_DIR = -I%%LOCALBASE%%/include ++FFTW_LIB_DIR = -L%%LOCALBASE%%/lib ++ ++# ++# The matrix diagonalization libraries, object, and and compile options ++# (LAPACK, ESSL, or the in-house supplied Jacobi diagonalizer). ++# ++# MATDIAG_OBJ must be either lapackdiagF77.o, essldiagF77.o, or jacobi.o ++# depending on which library you are going to use. ++# ++# MATDIAG_OPTS tells the system which library you will be using (i.e. ++# whether you're linking to lapackdiagF77.o, essldiagF77.o, or jacobi.o). ++# Set it to one of -DDFT_USE_LAPACK, -DDFT_USE_ESSL, or -DDFT_USE_JACOBI ++# ++# MATDIAG_LIB_DIR is the directory where the lapack library lives ++# (needed if the complier can't find it automatically) ++# If using jacobi.o, set it to ".". ++# ++MATDIAG_OBJ = matdiagC.o ++MATDIAG_OPTS = -DDFT_USE_LAPACK ++MATDIAG_LIB_DIR = -L. ++ ++# ++# Our libraries: FFTW, math library, and possible LAPACK/BLAS libraries ++# ++LIBS = ${FFTW_LIB_DIR} ${MATDIAG_LIB_DIR} %%LAPACK%% %%FFTW%% -lm ++# ++ ++# ++# Optimization options for all compilers ++# ++OPTIM_OPTS = %%OPTIMIZED_FLAGS%% ++ ++# ++# Parallelization options: machine dependent ones go here, **PLUS** ++# ++# put -DDFT_THREAD to use POSIX threads (SMP) ++# put -DDFT_MPI to use MPI (DMP) ++# (you can specify both if needed) ++# ++PARALLEL_OPTS = ++ ++# ++# Compiler flags for all compilers ++# ++COMPILE_OPTS = -g -I. -Icommands ${FFTW_DIR} \ ++ ${OPTIM_OPTS} ${PARALLEL_OPTS} ${MATDIAG_OPTS} ++ ++# ++# C++ compiler and options ++# ++CPLUSPLUS = %%CXX%% ++CPLUSPLUSOPTS = ${COMPILE_OPTS} ++ ++# ++# C compiler and options ++# ++CC = %%CC%% ++CCOPTS = ${COMPILE_OPTS} ++ ++# ++# F77 compiler and options ++# ++F77 = %%FC%% ++F77OPTS = ${COMPILE_OPTS} ++ ++# ++# Linker to use ++# ++# Note: on some linux platforms, using ${F77} as the linker works ++# better (then you exclude any -lf2c libraries). ++# ++LINKER = ${CPLUSPLUS} ++ ++# ++# Linking options: static/dynamic flags, etc., if any ++# ++LINKOPTS = ${CPLUSPLUSOPTS} ++ ++ ++ ++ ++ ++ ++ ++ ++ diff --git a/science/dft++/pkg-descr b/science/dft++/pkg-descr new file mode 100644 index 000000000000..afb9aa34a52c --- /dev/null +++ b/science/dft++/pkg-descr @@ -0,0 +1,20 @@ +DFT++ is a density functional package, +The software is fully cache and register optimized, +and runs in serial, threaded, MPI and mixed threaded-MPI parallel +environments. + +For academic users, authors request that publications using results +obtained with this software reference +"New algebraic formulation of density functional calculation," +by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics Communications +128:1-2, 1-45 (June 2000). and, if using the wavelet basis, further reference +"Multiresolution analysis of electronic structure: semicardinal +and wavelet bases," +T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999). +and "Robust ab initio calculation of condensed matter: transparent +convergence through semicardinal multiresolution analysis,'' I.P. Daykov, +T.A. Arias, and Torkel D. Engeness, Physical Review Letters, +90:21, 216402 (May 2003). + +documents are available at http://dft.physics.cornell.edu/doc/ +WWW: http://dft.physics.cornell.edu/ diff --git a/science/dft++/pkg-plist b/science/dft++/pkg-plist new file mode 100644 index 000000000000..200e8110e904 --- /dev/null +++ b/science/dft++/pkg-plist @@ -0,0 +1,11 @@ +bin/dft-pw +bin/dft-wl +%%EXAMPLESDIR%%/dft.in +%%EXAMPLESDIR%%/output +%%EXAMPLESDIR%%/si_psp.tar +%%EXAMPLESDIR%%/Si/loc.1002.02 +%%EXAMPLESDIR%%/Si/nl.d.501.02 +%%EXAMPLESDIR%%/Si/nl.p.501.02 +%%EXAMPLESDIR%%/Si/si.pot +@dirrm %%EXAMPLESDIR%%/Si +@dirrm %%EXAMPLESDIR%% |