mirror of
https://git.FreeBSD.org/ports.git
synced 2024-10-19 19:59:43 +00:00
Add abinit, calculates total energy, charge density
and electronic structure of systems.
This commit is contained in:
Maho Nakata
parent
154d1203e5
commit
ac5d33bc97
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=116182
@ -4,6 +4,7 @@
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COMMENT = Scientific ports
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SUBDIR += 2dhf
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SUBDIR += abinit
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SUBDIR += at
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SUBDIR += bblimage
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SUBDIR += cdcl
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90
science/abinit/Makefile
Normal file
90
science/abinit/Makefile
Normal file
@ -0,0 +1,90 @@
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# New ports collection makefile for: abinit
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# Date Created: 18 March 2004
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# Whom: NAKATA Maho <maho@FreeBSD.org>
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#
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# $FreeBSD$
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#
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PORTNAME= abinit
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PORTVERSION= 4.3.3
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CATEGORIES= science
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MASTER_SITES= ftp://ftp.abinit.org/pub/abinitio/ABINIT_v${PORTVERSION}/
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DISTFILES= src_tests_${PORTVERSION}${EXTRACT_SUFX}
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MAINTAINER= maho@FreeBSD.org
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COMMENT= Abinit calculates electronic structure of systems
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BUILD_DEPENDS= ${LOCALBASE}/intel_fc_80/bin/ifort:${PORTSDIR}/lang/ifc
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.if defined(WITHOUT_ATLAS)
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LIB_DEPENDS+= lapack.1:${PORTSDIR}/math/lapack
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.else
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LIB_DEPENDS+= atlas.1:${PORTSDIR}/math/atlas
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.endif
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ALL_TARGET= allseq
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USE_REINPLACE= yes
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.if defined(WITHOUT_ATLAS)
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BLAS= ${LOCALBASE}/lib/libblas.a
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LAPACK= ${LOCALBASE}/lib/liblapack.a
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.else
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BLAS= ${LOCALBASE}/lib/libatlas.a
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LAPACK= ${LOCALBASE}/lib/libalapack.a ${LOCALBASE}/lib/libf77blas.a ${LOCALBASE}/lib/libcblas.a -lg2c -lm
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.endif
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do-extract:
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@${MKDIR} ${WRKSRC}
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@${ECHO} ${WRKSRC}
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.for file in ${DISTFILES}
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@${TAR} xfz ${DISTDIR}/${DISTFILES} -C ${WRKSRC}
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.endfor
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#Flags for programs written in Fortran 77
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FFLAGS_LIBS+= -w ${FFLAGS}
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#Flags for programs written in Fortran 90/95
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FFLAGS+= -w -FR
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.if defined(WITH_OPTIMIZED_FLAGS)
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FFLAGS+= -O3 -tpp7 -axW
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FFLAGS_LIBS+= -O3 -tpp7 -axW
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CFLAGS+= -O2 -ffast-math
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.endif
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post-extract:
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@${CP} ${FILESDIR}/makefile_macros ${WRKSRC}/
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@${REINPLACE_CMD} -e 's+%%FFLAGS%%+${FFLAGS}+g' \
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-e 's+%%FC%%+${LOCALBASE}/intel_fc_80/bin/ifort+g' \
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-e 's+%%FFLAGS%%+${FFLAGS}+g' \
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-e 's+%%FFLAGS_LIBS%%+${FFLAG_LIBS}+g' \
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-e 's+%%CPP%%+${CPP}+g' \
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-e 's+%%CC%%+${CC}+g' \
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-e 's|%%CFLAGS%%|${CFLAGS}|g' \
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-e 's+%%PERL%%+${PERL}+g' \
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-e 's+%%BLAS%%+${BLAS}+g' \
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-e 's+%%LAPACK%%+${LAPACK}+g' ${WRKSRC}/makefile_macros
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test:
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cd ${WRKSRC} ; ${MAKE} test1
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cd ${WRKSRC} ; ${MAKE} test2
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cd ${WRKSRC} ; ${MAKE} test3
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cd ${WRKSRC} ; ${MAKE} test4
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do-install:
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} abinis ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} aim ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} anaddb ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} band2eps ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} conducti ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} cut3d ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} lwf ${PREFIX}/bin
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@cd ${WRKSRC} ; ${INSTALL_PROGRAM} newsp ${PREFIX}/bin
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.if !defined(NOPORTDOCS)
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@${MKDIR} ${DOCSDIR}
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@${MKDIR} ${DOCSDIR}/Infos
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@${MKDIR} ${DOCSDIR}/Tutorial
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@${TAR} -cf - -C ${WRKSRC}/Infos . | ${TAR} xf - -C ${DOCSDIR}/Infos
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@${TAR} -cf - -C ${WRKSRC}/Tutorial . | ${TAR} xf - -C ${DOCSDIR}/Tutorial
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.endif
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.include <bsd.port.mk>
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2
science/abinit/distinfo
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2
science/abinit/distinfo
Normal file
@ -0,0 +1,2 @@
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MD5 (src_tests_4.3.3.tar.gz) = 5f689d4c74e5a7f43a09a9c50a2c637c
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SIZE (src_tests_4.3.3.tar.gz) = 14485384
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50
science/abinit/files/makefile_macros
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50
science/abinit/files/makefile_macros
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@ -0,0 +1,50 @@
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# This file contains the definitions needed for every possible script
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# to be used with the ABINIT makefiles. It is very much machine-dependent.
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# It is read by makemake and makearch.
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# This file for cernunnos (Pentium 4, Slackware Linux) at the Institute for
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# Materials Physics, University of Vienna, by Wolfgang Pichl
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# with the Intel compiler, Version 7.1
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# see http://www.intel.com/software/products/compilers/flin/noncom.htm
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# In this file, the blas library is linked in the same way as the other
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# libraries (lapack, ffts, numrecip).
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# Explanations about this file can be found in the help.makefile_macros file,
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# in the Infos subdirectory
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####################################################################
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# Only for the sequential version
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# Machine type
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MACHINE=P6
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# Fortran optimized compilation
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FC=%%FC%%
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FFLAGS=%%FFLAGS%%
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FFLAGS_LIBS=%%FFLAGS_LIBS%%
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# C preprocessor, used to preprocess the fortran source.
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CPP=%%CPP%%
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CPP_FLAGS=-P -traditional -D__IFC
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# The cpp directive CHGSTDIO changes the standard I/O definition
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# Uncomment the next line for this to happen.
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#CPP_FLAGS=-P -DCHGSTDIO
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# C optimized compilation.
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CC=%%CC%%
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CFLAGS=%%CFLAGS%%
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# Location of perl . Used to generate the script fldiff, in ~ABINIT/Utilities .
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PERL=%%PERL%%
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# List of machine-dependent routines
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MACHINE_DEP_C_SEQ_SUBS_LIST=etime.o
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# Create BLAS library from abinis source
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# The following lines should be redundant, since this is the default
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# however, we got troubles when they where missing
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BLAS=%%BLAS%%
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LAPACK=%%LAPACK%%
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LIBS=$(LAPACK) $(BLAS)
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# This is a last line in makefile_macros ----------
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7
science/abinit/pkg-descr
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7
science/abinit/pkg-descr
Normal file
@ -0,0 +1,7 @@
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ABINIT is a package whose main program allows one to find
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the total energy, charge density and electronic structure of
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systems made of electrons and nulcei (molecules and periodic
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solids) within Density Functional Theory (DFT), using pseudo-
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potentials and a planewave basis.
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WWW: http://www.abinit.org/
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304
science/abinit/pkg-plist
Normal file
304
science/abinit/pkg-plist
Normal file
@ -0,0 +1,304 @@
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bin/abinis
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bin/aim
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bin/anaddb
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bin/band2eps
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bin/conducti
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bin/cut3d
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bin/lwf
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bin/newsp
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%%PORTDOCS%%share/doc/abinit/Infos/FAQ.html
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%%PORTDOCS%%share/doc/abinit/Infos/README
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%%PORTDOCS%%share/doc/abinit/Infos/abinis_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/acknowledgments.html
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%%PORTDOCS%%share/doc/abinit/Infos/aim_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/aimhelp.ps
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%%PORTDOCS%%share/doc/abinit/Infos/aimhelp.tex
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%%PORTDOCS%%share/doc/abinit/Infos/anaddb_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/band2eps_help
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%%PORTDOCS%%share/doc/abinit/Infos/bibliography.html
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%%PORTDOCS%%share/doc/abinit/Infos/check_list
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%%PORTDOCS%%share/doc/abinit/Infos/conducti_manual.tex
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%%PORTDOCS%%share/doc/abinit/Infos/context
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%%PORTDOCS%%share/doc/abinit/Infos/contributors
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%%PORTDOCS%%share/doc/abinit/Infos/copyright
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%%PORTDOCS%%share/doc/abinit/Infos/cut3d_help
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%%PORTDOCS%%share/doc/abinit/Infos/cut3d_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/ddbs.upgrade
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%%PORTDOCS%%share/doc/abinit/Infos/dirs_and_files
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%%PORTDOCS%%share/doc/abinit/Infos/formabinit.css
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%%PORTDOCS%%share/doc/abinit/Infos/format_KSS
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%%PORTDOCS%%share/doc/abinit/Infos/gwmanual.txt
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%%PORTDOCS%%share/doc/abinit/Infos/keyhr.html
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%%PORTDOCS%%share/doc/abinit/Infos/known_problems.4.3.x
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%%PORTDOCS%%share/doc/abinit/Infos/make_dev_help
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%%PORTDOCS%%share/doc/abinit/Infos/make_help
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%%PORTDOCS%%share/doc/abinit/Infos/make_targz_help
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%%PORTDOCS%%share/doc/abinit/Infos/makefile_macros_help
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%%PORTDOCS%%share/doc/abinit/Infos/mrgddb_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/new_user_guide.html
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%%PORTDOCS%%share/doc/abinit/Infos/newsp_help
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%%PORTDOCS%%share/doc/abinit/Infos/other_codes
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%%PORTDOCS%%share/doc/abinit/Infos/paral_use
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%%PORTDOCS%%share/doc/abinit/Infos/piezoelectric.txt
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%%PORTDOCS%%share/doc/abinit/Infos/planning
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%%PORTDOCS%%share/doc/abinit/Infos/problem_report
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%%PORTDOCS%%share/doc/abinit/Infos/respfn_help.html
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%%PORTDOCS%%share/doc/abinit/Infos/respfn_help.keep
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%%PORTDOCS%%share/doc/abinit/Infos/spacegrouphelpfile.html
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%%PORTDOCS%%share/doc/abinit/Infos/spgrcopyright.html
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%%PORTDOCS%%share/doc/abinit/Infos/spgrdefinition.html
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%%PORTDOCS%%share/doc/abinit/Infos/spgrdescription.html
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%%PORTDOCS%%share/doc/abinit/Infos/spgrhead.html
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%%PORTDOCS%%share/doc/abinit/Infos/tuning
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%%PORTDOCS%%share/doc/abinit/Infos/varbas.html
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%%PORTDOCS%%share/doc/abinit/Infos/vardev.html
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%%PORTDOCS%%share/doc/abinit/Infos/varfil.html
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%%PORTDOCS%%share/doc/abinit/Infos/vargeo.html
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%%PORTDOCS%%share/doc/abinit/Infos/vargs.html
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%%PORTDOCS%%share/doc/abinit/Infos/vargw.html
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%%PORTDOCS%%share/doc/abinit/Infos/varint.html
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%%PORTDOCS%%share/doc/abinit/Infos/varpar.html
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%%PORTDOCS%%share/doc/abinit/Infos/varpaw.html
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%%PORTDOCS%%share/doc/abinit/Infos/varrf.html
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%%PORTDOCS%%share/doc/abinit/Infos/varrlx.html
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%%PORTDOCS%%share/doc/abinit/Infos/welcome.html
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features.html
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v2.2
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v2.3.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v3.0.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v3.1.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v3.2.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v3.3.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v3.4.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v4.0.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v4.1.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v4.2.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Features/features_v4.3.html
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%%PORTDOCS%%share/doc/abinit/Infos/Images/Plot1.jpg
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%%PORTDOCS%%share/doc/abinit/Infos/Images/mode.png
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%%PORTDOCS%%share/doc/abinit/Infos/Images/pcpm.gif
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%%PORTDOCS%%share/doc/abinit/Infos/Images/t5o_DEN.png
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%%PORTDOCS%%share/doc/abinit/Infos/Images/t5o_DEN.ps.gz
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%%PORTDOCS%%share/doc/abinit/Infos/Images/t5o_DEN_extended.png
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v1.7.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v1.8.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v1.9.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v2.0.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v2.1.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v2.2.html
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v2.3.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v3.0.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v3.1.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v3.2.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v3.3.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v3.4.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v4.0.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v4.1.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v4.2.htm
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%%PORTDOCS%%share/doc/abinit/Infos/Installation_notes/install_v4.3.html
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%%PORTDOCS%%share/doc/abinit/Infos/Macroave_Docs/README
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%%PORTDOCS%%share/doc/abinit/Infos/Macroave_Docs/macroave.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Macroave_Docs/macroave.toc
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%%PORTDOCS%%share/doc/abinit/Infos/Macroave_Docs/macroave.ps
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%%PORTDOCS%%share/doc/abinit/Infos/Macroave_Docs/macroave.pdf
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/ATLAS
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/AtomicReferenceData
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/BibSearch
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Crystals
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/DFT
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/ElectronicStructure_DDB
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Equation_of_state
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/FLOP.benchmark
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Graphics
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Guidelines_for_presentation
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Landolt-Boernstein
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/LectureNotes
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Links_for_Fortran_codes
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/LiterateProgramming
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/PLOTMTV_Phonons
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/PeriodicTable
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Phonon_dispersion
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Publishing_in_English
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/README
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/TtH
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/Scilab_vs_Matlab
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/VASP_Data_View
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%%PORTDOCS%%share/doc/abinit/Infos/Miscellaneous/XCrysDen
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/FFT_in_parallel
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/HM2.document
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/HM5.document
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/README
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/checklist
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/collab
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/programmer_guide
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/rules_OMP
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/rules_coding
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/rules_paral
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%%PORTDOCS%%share/doc/abinit/Infos/Notes_for_coding/use_cpp
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/coding.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/easy.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/features1.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/features2.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/groups.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/motivation.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/open.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/overview.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/portable.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/presentation.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/reliable.tex
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%%PORTDOCS%%share/doc/abinit/Infos/Presentation/presentation.pdf.gz
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%%PORTDOCS%%share/doc/abinit/Infos/Psp_infos/psp1.data
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%%PORTDOCS%%share/doc/abinit/Infos/Psp_infos/psp1.info
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%%PORTDOCS%%share/doc/abinit/Infos/Psp_infos/psp3.info
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%%PORTDOCS%%share/doc/abinit/Infos/Psp_infos/psp45.info
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Loading…
Reference in New Issue
Block a user