Add abinit, calculates total energy, charge density

and electronic structure of systems.

6 files changed, 454 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 70e32f0bf281..d648f44774a8 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -4,6 +4,7 @@
     COMMENT = Scientific ports
 
     SUBDIR += 2dhf
+    SUBDIR += abinit
     SUBDIR += at
     SUBDIR += bblimage
     SUBDIR += cdcl
diff --git a/science/abinit/Makefile b/science/abinit/Makefile
new file mode 100644
index 000000000000..46af9d8f6f9d
--- /dev/null
+++ b/science/abinit/Makefile
@@ -0,0 +1,90 @@
+# New ports collection makefile for:   abinit
+# Date Created:                18 March 2004
+# Whom:                        NAKATA Maho <maho@FreeBSD.org>
+#
+# $FreeBSD$
+#
+
+PORTNAME=	abinit
+PORTVERSION=	4.3.3
+CATEGORIES=	science
+MASTER_SITES=	ftp://ftp.abinit.org/pub/abinitio/ABINIT_v${PORTVERSION}/
+DISTFILES=	src_tests_${PORTVERSION}${EXTRACT_SUFX}
+
+MAINTAINER=	maho@FreeBSD.org
+COMMENT=	Abinit calculates electronic structure of systems
+
+BUILD_DEPENDS=	${LOCALBASE}/intel_fc_80/bin/ifort:${PORTSDIR}/lang/ifc
+
+.if defined(WITHOUT_ATLAS)
+LIB_DEPENDS+=   lapack.1:${PORTSDIR}/math/lapack
+.else
+LIB_DEPENDS+=   atlas.1:${PORTSDIR}/math/atlas
+.endif
+
+ALL_TARGET=	allseq
+USE_REINPLACE=	yes
+
+.if defined(WITHOUT_ATLAS)
+BLAS=		${LOCALBASE}/lib/libblas.a
+LAPACK=		${LOCALBASE}/lib/liblapack.a
+.else
+BLAS=		${LOCALBASE}/lib/libatlas.a
+LAPACK=		${LOCALBASE}/lib/libalapack.a ${LOCALBASE}/lib/libf77blas.a ${LOCALBASE}/lib/libcblas.a -lg2c -lm
+.endif
+
+do-extract:
+	@${MKDIR} ${WRKSRC}
+	@${ECHO} ${WRKSRC}
+.for file in ${DISTFILES}
+	@${TAR} xfz ${DISTDIR}/${DISTFILES} -C ${WRKSRC}
+.endfor
+
+#Flags for programs written in Fortran 77
+FFLAGS_LIBS+=	-w ${FFLAGS}
+#Flags for programs written in Fortran 90/95
+FFLAGS+=	-w -FR
+
+.if defined(WITH_OPTIMIZED_FLAGS)
+FFLAGS+=	-O3 -tpp7 -axW
+FFLAGS_LIBS+=	-O3 -tpp7 -axW
+CFLAGS+=	-O2 -ffast-math
+.endif
+
+post-extract:
+	@${CP} ${FILESDIR}/makefile_macros ${WRKSRC}/
+	@${REINPLACE_CMD} -e 's+%%FFLAGS%%+${FFLAGS}+g' \
+		-e 's+%%FC%%+${LOCALBASE}/intel_fc_80/bin/ifort+g' \
+		-e 's+%%FFLAGS%%+${FFLAGS}+g' \
+		-e 's+%%FFLAGS_LIBS%%+${FFLAG_LIBS}+g' \
+		-e 's+%%CPP%%+${CPP}+g' \
+		-e 's+%%CC%%+${CC}+g' \
+		-e 's|%%CFLAGS%%|${CFLAGS}|g' \
+		-e 's+%%PERL%%+${PERL}+g' \
+		-e 's+%%BLAS%%+${BLAS}+g' \
+		-e 's+%%LAPACK%%+${LAPACK}+g' ${WRKSRC}/makefile_macros
+
+test:
+	cd ${WRKSRC} ; ${MAKE} test1
+	cd ${WRKSRC} ; ${MAKE} test2
+	cd ${WRKSRC} ; ${MAKE} test3
+	cd ${WRKSRC} ; ${MAKE} test4
+
+do-install:
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} abinis   ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} aim      ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} anaddb   ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} band2eps ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} conducti ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} cut3d    ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} lwf      ${PREFIX}/bin
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} newsp    ${PREFIX}/bin
+.if !defined(NOPORTDOCS)
+	@${MKDIR} ${DOCSDIR}
+	@${MKDIR} ${DOCSDIR}/Infos
+	@${MKDIR} ${DOCSDIR}/Tutorial
+	@${TAR} -cf - -C ${WRKSRC}/Infos    . | ${TAR} xf - -C ${DOCSDIR}/Infos
+	@${TAR} -cf - -C ${WRKSRC}/Tutorial . | ${TAR} xf - -C ${DOCSDIR}/Tutorial
+.endif
+
+.include <bsd.port.mk>
diff --git a/science/abinit/distinfo b/science/abinit/distinfo
new file mode 100644
index 000000000000..dbdbca5312d4
--- /dev/null
+++ b/science/abinit/distinfo
@@ -0,0 +1,2 @@
+MD5 (src_tests_4.3.3.tar.gz) = 5f689d4c74e5a7f43a09a9c50a2c637c
+SIZE (src_tests_4.3.3.tar.gz) = 14485384
diff --git a/science/abinit/files/makefile_macros b/science/abinit/files/makefile_macros
new file mode 100644
index 000000000000..3fec072104db
--- /dev/null
+++ b/science/abinit/files/makefile_macros
@@ -0,0 +1,50 @@
+# This file contains the definitions needed for every possible script
+# to be used with the ABINIT makefiles.  It is very much machine-dependent.
+# It is read by makemake and makearch.
+
+# This file for cernunnos (Pentium 4, Slackware Linux) at the Institute for
+# Materials Physics, University of Vienna, by Wolfgang Pichl
+# with the Intel compiler, Version 7.1
+# see http://www.intel.com/software/products/compilers/flin/noncom.htm
+
+# In this file, the blas library is linked in the same way as the other
+# libraries (lapack, ffts, numrecip).
+
+# Explanations about this file can be found in the  help.makefile_macros file,
+# in the Infos subdirectory
+
+####################################################################
+# Only for the sequential version 
+
+# Machine type
+MACHINE=P6
+# Fortran optimized compilation
+FC=%%FC%%
+FFLAGS=%%FFLAGS%%
+FFLAGS_LIBS=%%FFLAGS_LIBS%%
+
+# C preprocessor, used to preprocess the fortran source.
+CPP=%%CPP%%
+CPP_FLAGS=-P -traditional -D__IFC
+# The cpp directive CHGSTDIO changes the standard I/O definition
+# Uncomment the next line for this to happen.
+#CPP_FLAGS=-P -DCHGSTDIO 
+
+# C optimized compilation.
+CC=%%CC%%
+CFLAGS=%%CFLAGS%%
+
+# Location of perl . Used to generate the script fldiff, in ~ABINIT/Utilities .
+PERL=%%PERL%%
+
+# List of machine-dependent routines
+MACHINE_DEP_C_SEQ_SUBS_LIST=etime.o
+
+# Create BLAS library from abinis source
+# The following lines should be redundant, since this is the default
+# however, we got troubles when they where missing
+BLAS=%%BLAS%%
+LAPACK=%%LAPACK%%
+LIBS=$(LAPACK) $(BLAS)
+
+# This is a last line in makefile_macros ----------
diff --git a/science/abinit/pkg-descr b/science/abinit/pkg-descr
new file mode 100644
index 000000000000..54c997fdb564
--- /dev/null
+++ b/science/abinit/pkg-descr
@@ -0,0 +1,7 @@
+ABINIT is a package whose main program allows one to find
+the total energy, charge density and electronic structure of
+systems made of electrons and nulcei (molecules and periodic
+solids) within Density Functional Theory (DFT), using pseudo-
+potentials and a planewave basis.
+
+WWW: http://www.abinit.org/
diff --git a/science/abinit/pkg-plist b/science/abinit/pkg-plist
new file mode 100644
index 000000000000..1a63aa39c4d3
--- /dev/null
+++ b/science/abinit/pkg-plist
@@ -0,0 +1,304 @@
+bin/abinis
+bin/aim
+bin/anaddb
+bin/band2eps
+bin/conducti
+bin/cut3d
+bin/lwf
+bin/newsp
+%%PORTDOCS%%share/doc/abinit/Infos/FAQ.html
+%%PORTDOCS%%share/doc/abinit/Infos/README
+%%PORTDOCS%%share/doc/abinit/Infos/abinis_help.html
+%%PORTDOCS%%share/doc/abinit/Infos/acknowledgments.html
+%%PORTDOCS%%share/doc/abinit/Infos/aim_help.html
+%%PORTDOCS%%share/doc/abinit/Infos/aimhelp.ps
+%%PORTDOCS%%share/doc/abinit/Infos/aimhelp.tex
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+%%PORTDOCS%%share/doc/abinit/Infos/band2eps_help
+%%PORTDOCS%%share/doc/abinit/Infos/bibliography.html
+%%PORTDOCS%%share/doc/abinit/Infos/check_list
+%%PORTDOCS%%share/doc/abinit/Infos/conducti_manual.tex
+%%PORTDOCS%%share/doc/abinit/Infos/context
+%%PORTDOCS%%share/doc/abinit/Infos/contributors
+%%PORTDOCS%%share/doc/abinit/Infos/copyright
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