From owner-svn-ports-head@FreeBSD.ORG Mon Sep 8 00:20:05 2014 Return-Path: Delivered-To: svn-ports-head@freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2001:1900:2254:206a::19:1]) (using TLSv1 with cipher ADH-AES256-SHA (256/256 bits)) (No client certificate requested) by hub.freebsd.org (Postfix) with ESMTPS id 1DE4CA3A; Mon, 8 Sep 2014 00:20:05 +0000 (UTC) Received: from svn.freebsd.org (svn.freebsd.org [IPv6:2001:1900:2254:2068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mx1.freebsd.org (Postfix) with ESMTPS id 087E81F19; Mon, 8 Sep 2014 00:20:05 +0000 (UTC) Received: from svn.freebsd.org ([127.0.1.70]) by svn.freebsd.org (8.14.9/8.14.9) with ESMTP id s880K561002530; Mon, 8 Sep 2014 00:20:05 GMT (envelope-from marino@FreeBSD.org) Received: (from marino@localhost) by svn.freebsd.org (8.14.9/8.14.9/Submit) id s880K4eA002522; Mon, 8 Sep 2014 00:20:04 GMT (envelope-from marino@FreeBSD.org) Message-Id: <201409080020.s880K4eA002522@svn.freebsd.org> X-Authentication-Warning: svn.freebsd.org: marino set sender to marino@FreeBSD.org using -f From: John Marino Date: Mon, 8 Sep 2014 00:20:04 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r367610 - in head/science: mpqc mpqc-mpich mpqc/files X-SVN-Group: ports-head MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-head@freebsd.org X-Mailman-Version: 2.1.18-1 Precedence: list List-Id: SVN commit messages for the ports tree for head List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Mon, 08 Sep 2014 00:20:05 -0000 Author: marino Date: Mon Sep 8 00:20:03 2014 New Revision: 367610 URL: http://svnweb.freebsd.org/changeset/ports/367610 QAT: https://qat.redports.org/buildarchive/r367610/ Log: Stage science/mpqc and science/mpqc-mpich * reset maintainer * converted to options instead of WITH_* knobs * moved files/manpages to pkgplist * USES+= libtool * modernize Deleted: head/science/mpqc/files/manpages Modified: head/science/mpqc-mpich/Makefile head/science/mpqc/Makefile head/science/mpqc/pkg-descr head/science/mpqc/pkg-plist Modified: head/science/mpqc-mpich/Makefile ============================================================================== --- head/science/mpqc-mpich/Makefile Sun Sep 7 22:10:09 2014 (r367609) +++ head/science/mpqc-mpich/Makefile Mon Sep 8 00:20:03 2014 (r367610) @@ -7,5 +7,4 @@ PKGNAMESUFFIX= -mpich WITH_MPICH= yes -NO_STAGE= yes .include "${MASTERDIR}/Makefile" Modified: head/science/mpqc/Makefile ============================================================================== --- head/science/mpqc/Makefile Sun Sep 7 22:10:09 2014 (r367609) +++ head/science/mpqc/Makefile Mon Sep 8 00:20:03 2014 (r367610) @@ -3,30 +3,59 @@ PORTNAME= mpqc PORTVERSION= 2.3.1 -PORTREVISION= 21 +PORTREVISION= 22 CATEGORIES= science parallel MASTER_SITES= SF -MAINTAINER= maho@FreeBSD.org -COMMENT= The massively parallel quantum computing library and program +MAINTAINER= ports@FreeBSD.org +COMMENT= Massively Parallel Quantum Computing library and program + +LIB_DEPENDS= libint.so:${PORTSDIR}/science/libint GNU_CONFIGURE= yes -USES= fortran gmake perl5 tar:bzip2 +USES= fortran gmake libtool perl5 tar:bzip2 USE_AUTOTOOLS= autoconf USE_LDCONFIG= yes +MPQC_COMMAND= ${PREFIX}/bin/mpqc -OPTIONS_DEFINE= DOCS +CONFIGURE_ARGS+=--with-cc=${CC} \ + --with-cxx=${CXX} \ + --with-f77=${FC} \ + --with-include="-I${WRKDIR} -I${LOCALBASE}/include" \ + --with-libdirs="-L${LOCALBASE}/lib ${LDFLAGS}" \ + --with-blas="${BLAS}" \ + --with-lapack="${LAPACK}" \ + --with-coptflags="${CFLAGS}" \ + --with-cxxoptflags="${CXXFLAGS}" \ + --with-f77optflags="${FFLAGS}" \ + --enable-shared \ + --with-sc-datadir=${PREFIX}/share/mpqc/${PORTVERSION} -NO_STAGE= yes -.include +OPTIONS_DEFINE= DOCS ATLAS ICC MPICH OPTIFLAGS +OPTIONS_DEFAULT= DOCS +OPTIONS_SUB= DOCS + +ICC_DESC= Build with ICC compiler instead +ATLAS_DESC= Link with ATLAS instead of BLAS +DOCS_DESC= Generate html docs and manpages (heavy dependencies) +MPICH_DESC= Message-Passing Interface support +OPTIFLAGS_DESC= Build with optimized flags + +ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc +MPICH_LIB_DEPENDS= libmpich.so:${PORTSDIR}/net/mpich2 +DOCS_BUILD_DEPENDS= doxygen:${PORTSDIR}/devel/doxygen \ + dot:${PORTSDIR}/graphics/graphviz \ + ${LOCALBASE}/bin/gsed:${PORTSDIR}/textproc/gsed +DOCS_USES= execinfo +DOCS_USE= TEX=latex:build -.if defined(WITH_ICC) -BUILD_DEPENDS+= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc -.endif -.if exists(${LOCALBASE}/lib/libatlas.so) && !defined(WITH_BLAS) -WITH_ATLAS= yes +.if defined(WITH_MPICH) +OPTIONS_DEFAULT+= MPICH .endif -.if defined(WITH_ATLAS) + +.include + +.if ${PORT_OPTIONS:MATLAS} LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas BLAS= -lf77blas LAPACK= -lalapack -lcblas @@ -36,93 +65,64 @@ LIB_DEPENDS+= liblapack.so:${PORTSDIR}/m BLAS= -lblas LAPACK= -llapack .endif -.if defined(WITH_MPICH) -LIB_DEPENDS+= libmpich.so:${PORTSDIR}/net/mpich2 -.endif -LIB_DEPENDS+= libint.so:${PORTSDIR}/science/libint -.if ${PORT_OPTIONS:MDOCS} -USE_TEX= latex:build -BUILD_DEPENDS+= doxygen:${PORTSDIR}/devel/doxygen -BUILD_DEPENDS+= dot:${PORTSDIR}/graphics/graphviz -BUILD_DEPENDS+= ${LOCALBASE}/bin/gsed:${PORTSDIR}/textproc/gsed -LIB_DEPENDS+= libexecinfo.so:${PORTSDIR}/devel/libexecinfo -.endif -.if defined(WITH_ICC) +.if ${PORT_OPTIONS:MICC} CC= ${LOCALBASE}/intel_cc_80/bin/icc CXX= ${LOCALBASE}/intel_cc_80/bin/icpc CFLAGS= -O3 -tpp7 -xMKW -Vaxlib CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib -.endif - -CONFIGURE_ARGS+=--with-cc=${CC} \ - --with-cxx=${CXX} \ - --with-f77=${FC} \ - --with-include="-I${WRKDIR} -I${LOCALBASE}/include" \ - --with-libdirs="-L${LOCALBASE}/lib ${LDFLAGS}" \ - --with-blas="${BLAS}" \ - --with-lapack="${LAPACK}" \ - --with-coptflags="${CFLAGS}" \ - --with-cxxoptflags="${CXXFLAGS}" \ - --with-f77optflags="${FFLAGS}" \ - --enable-shared \ - --with-sc-datadir=${PREFIX}/share/mpqc/${PORTVERSION} -.if defined(WITH_ICC) CONFIGURE_ARGS+=--with-libs="-lsvml" .endif -.if defined(WITH_MPICH) + +.if ${PORT_OPTIONS:MMPICH} CONFIGURE_ARGS+=--enable-always-use-mpi CONFIGURE_ENV+= PTHREAD_LIBS="${PTHREAD_LIBS}" .endif -MPQC_COMMAND= ${PREFIX}/bin/mpqc - -.if ${PORT_OPTIONS:MDOCS} -.include "${FILESDIR}/manpages" -.endif - -.if defined(WITH_OPTIMIZED_FLAGS) +.if ${PORT_OPTIONS:MOPTIFLAGS} CFLAGS+= -O2 -ffast-math CXXFLAGS+= -O2 -ffast-math .endif -pre-configure: - @${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes." - do-build: - @cd ${WRKSRC} ; ${MAKE_CMD} + (cd ${WRKSRC} && ${MAKE_CMD}) .if ${PORT_OPTIONS:MDOCS} - @cd ${WRKSRC}/doc ; ${MAKE_CMD} + (cd ${WRKSRC}/doc && ${MAKE_CMD}) + ${RM} ${WRKSRC}/doc/man/man1/_*mpqc_*.1 + ${RM} ${WRKSRC}/doc/man/man3/_*mpqc_*.3 + ${RM} ${WRKSRC}/doc/man/man3/sc_PsiCCSD_T.3* .endif do-install: - (cd ${WRKSRC} ; ${MAKE_CMD} install) - (cd ${WRKSRC} ; ${MAKE_CMD} install_devel) - ${MKDIR} ${PREFIX}/share/mpqc/validate - cd ${WRKSRC}/src/bin/mpqc/validate/ ; ${TAR} -chf - . | \ - ${TAR} -xf - -C ${PREFIX}/share/mpqc/validate - ${FIND} ${PREFIX}/share/mpqc/validate | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP} - ${FIND} ${PREFIX}/share/mpqc/validate -type f | ${XARGS} ${CHMOD} ${SHAREMODE} + ${MKDIR} ${STAGEDIR}${PREFIX}/share/mpqc/validate + (cd ${WRKSRC} && ${MAKE_CMD} install installroot=${STAGEDIR:Q}) + (cd ${WRKSRC} && ${MAKE_CMD} install_devel installroot=${STAGEDIR:Q}) + (cd ${WRKSRC}/src/bin/mpqc/validate && \ + ${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}/share/mpqc/validate) + (cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls) + ${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so .if ${PORT_OPTIONS:MDOCS} - rm -f ${WRKSRC}/doc/man/man1/_*mpqc_*.1 - rm -f ${WRKSRC}/doc/man/man3/_*mpqc_*.3 - rm -f ${WRKSRC}/doc/man/man3/sc_PsiCCSD_T.3* #somehow this file is not generated in tinderbox - (cd ${WRKSRC}/doc/man/man3 ; ${INSTALL_MAN} *3 ${PREFIX}/man/man3) - (cd ${WRKSRC}/doc/man/man1 ; ${INSTALL_MAN} *1 ${PREFIX}/man/man1) - ${MKDIR} ${DOCSDIR} - cd ${WRKSRC}/doc/html ; ${TAR} -chf - . | ${TAR} -xf - -C ${DOCSDIR} - ${FIND} ${DOCSDIR} | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP} - ${FIND} ${DOCSDIR} -type f | ${XARGS} ${CHMOD} ${SHAREMODE} - cd ${PREFIX} ; ${FIND} -s share/doc/${PORTNAME} -type f >> ${TMPPLIST} - cd ${PREFIX} ; ${FIND} -s share/doc/${PORTNAME} -type l >> ${TMPPLIST} - ${ECHO_CMD} "@dirrm share/doc/${PORTNAME}" >> ${TMPPLIST} -.endif - cd ${PREFIX} ; ${FIND} -s share/mpqc -type f >> ${TMPPLIST} - cd ${PREFIX} ; ${FIND} -s share/mpqc -type l >> ${TMPPLIST} - cd ${PREFIX} ; ${FIND} -s share/mpqc -type d > ${WRKDIR}/dir.tmp - ${SORT} -r ${WRKDIR}/dir.tmp | ${XARGS} -n 1 ${ECHO_CMD} @dirrm >> ${TMPPLIST} + ${MKDIR} ${STAGEDIR}${DOCSDIR} + (cd ${WRKSRC}/doc/man/man3 && \ + ${INSTALL_MAN} *3 ${STAGEDIR}${MANPREFIX}/man/man3) + (cd ${WRKSRC}/doc/man/man1 && \ + ${INSTALL_MAN} *1 ${STAGEDIR}${MANPREFIX}/man/man1) + (cd ${WRKSRC}/doc/html && \ + ${COPYTREE_SHARE} . ${STAGEDIR}${DOCSDIR}) + cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc \ + \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST} + cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc -type d | \ + ${SORT} -r | ${SED} -e 's/^/@dirrm /g' >> ${TMPPLIST} +.endif + cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc \ + \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST} + cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc -type d | ${SORT} -r | \ + ${SED} -e 's/^/@dirrm /g' >> ${TMPPLIST} validate: - cd ${WRKSRC}/src/bin/mpqc/validate ; ${MAKE_CMD} check0 ; ${MAKE_CMD} check0_run ; ${MAKE_CMD} check0_chk + (cd ${WRKSRC}/src/bin/mpqc/validate && \ + ${MAKE_CMD} check0 && \ + ${MAKE_CMD} check0_run && \ + ${MAKE_CMD} check0_chk) -.include +.include Modified: head/science/mpqc/pkg-descr ============================================================================== --- head/science/mpqc/pkg-descr Sun Sep 7 22:10:09 2014 (r367609) +++ head/science/mpqc/pkg-descr Mon Sep 8 00:20:03 2014 (r367610) @@ -2,18 +2,17 @@ MPQC is the Massively Parallel Quantum C properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to -massively parallel computers. Its design is object oriented, using the C++ -programming language. +massively parallel computers. Its design is object oriented, using C++. Capabilities o Closed shell and general restricted open shell Hartree-Fock energies and -gradients + gradients o Second order open shell perturbation theory (OPT2[2]) and Z-averaged -perturbation theory (ZAPT2) energies. + perturbation theory (ZAPT2) energies. o Second order closed shell Moller-Plesset perturbation theory energies and -gradients. + gradients. o Robust internal coordinate geometry optimizer that efficiently optimizes -molecules with many degrees of freedom. + molecules with many degrees of freedom. You can also validate your mpqc binaries when you employ other settings by: % make validate >& validate.log & Modified: head/science/mpqc/pkg-plist ============================================================================== --- head/science/mpqc/pkg-plist Sun Sep 7 22:10:09 2014 (r367609) +++ head/science/mpqc/pkg-plist Mon Sep 8 00:20:03 2014 (r367610) @@ -352,106 +352,753 @@ include/scdirlist.h @dirrm include/chemistry/molecule @dirrm include/chemistry lib/libSCbasis.a -lib/libSCbasis.la lib/libSCbasis.so -lib/libSCbasis.so.8 +lib/libSCbasis.so.7 +lib/libSCbasis.so.7.1.0 +lib/libSCcints.so +lib/libSCcints.so.7 +lib/libSCcints.so.7.1.0 +lib/libSCcints.a lib/libSCclass.a -lib/libSCclass.la lib/libSCclass.so -lib/libSCclass.so.8 +lib/libSCclass.so.7 +lib/libSCclass.so.7.1.0 lib/libSCcontainer.a -lib/libSCcontainer.la lib/libSCcontainer.so -lib/libSCcontainer.so.8 +lib/libSCcontainer.so.7 +lib/libSCcontainer.so.7.1.0 lib/libSCdft.a -lib/libSCdft.la lib/libSCdft.so -lib/libSCdft.so.8 +lib/libSCdft.so.7 +lib/libSCdft.so.7.1.0 lib/libSCgroup.a -lib/libSCgroup.la lib/libSCgroup.so -lib/libSCgroup.so.8 +lib/libSCgroup.so.7 +lib/libSCgroup.so.7.1.0 lib/libSCintv3.a -lib/libSCintv3.la lib/libSCintv3.so -lib/libSCintv3.so.8 +lib/libSCintv3.so.7 +lib/libSCintv3.so.7.1.0 lib/libSCisosurf.a -lib/libSCisosurf.la lib/libSCisosurf.so -lib/libSCisosurf.so.8 +lib/libSCisosurf.so.7 +lib/libSCisosurf.so.7.1.0 lib/libSCkeyval.a -lib/libSCkeyval.la lib/libSCkeyval.so -lib/libSCkeyval.so.8 +lib/libSCkeyval.so.7 +lib/libSCkeyval.so.7.1.0 lib/libSCmbpt.a -lib/libSCmbpt.la lib/libSCmbpt.so -lib/libSCmbpt.so.8 +lib/libSCmbpt.so.7 +lib/libSCmbpt.so.7.1.0 +lib/libSCmbptr12.so +lib/libSCmbptr12.so.7 +lib/libSCmbptr12.so.7.1.0 +lib/libSCmbptr12.a lib/libSCmisc.a -lib/libSCmisc.la lib/libSCmisc.so -lib/libSCmisc.so.8 +lib/libSCmisc.so.7 +lib/libSCmisc.so.7.1.0 lib/libSCmolecule.a -lib/libSCmolecule.la lib/libSCmolecule.so -lib/libSCmolecule.so.8 +lib/libSCmolecule.so.7 +lib/libSCmolecule.so.7.1.0 lib/libSCoint3.a -lib/libSCoint3.la lib/libSCoint3.so -lib/libSCoint3.so.8 +lib/libSCoint3.so.7 +lib/libSCoint3.so.7.1.0 lib/libSCoptimize.a -lib/libSCoptimize.la lib/libSCoptimize.so -lib/libSCoptimize.so.8 +lib/libSCoptimize.so.7 +lib/libSCoptimize.so.7.1.0 lib/libSCoptions.a -lib/libSCoptions.la lib/libSCoptions.so -lib/libSCoptions.so.8 +lib/libSCoptions.so.7 +lib/libSCoptions.so.7.1.0 lib/libSCpsi.a -lib/libSCpsi.la lib/libSCpsi.so -lib/libSCpsi.so.8 +lib/libSCpsi.so.7 +lib/libSCpsi.so.7.1.0 lib/libSCref.a -lib/libSCref.la lib/libSCref.so -lib/libSCref.so.8 +lib/libSCref.so.7 +lib/libSCref.so.7.1.0 lib/libSCrender.a -lib/libSCrender.la lib/libSCrender.so -lib/libSCrender.so.8 +lib/libSCrender.so.7 +lib/libSCrender.so.7.1.0 lib/libSCscf.a -lib/libSCscf.la lib/libSCscf.so -lib/libSCscf.so.8 +lib/libSCscf.so.7 +lib/libSCscf.so.7.1.0 lib/libSCscmat.a -lib/libSCscmat.la lib/libSCscmat.so -lib/libSCscmat.so.8 +lib/libSCscmat.so.7 +lib/libSCscmat.so.7.1.0 lib/libSCsolvent.a -lib/libSCsolvent.la lib/libSCsolvent.so -lib/libSCsolvent.so.8 +lib/libSCsolvent.so.7 +lib/libSCsolvent.so.7.1.0 lib/libSCstate.a -lib/libSCstate.la lib/libSCstate.so -lib/libSCstate.so.8 +lib/libSCstate.so.7 +lib/libSCstate.so.7.1.0 lib/libSCsymmetry.a -lib/libSCsymmetry.la lib/libSCsymmetry.so -lib/libSCsymmetry.so.8 +lib/libSCsymmetry.so.7 +lib/libSCsymmetry.so.7.1.0 lib/libSCwfn.a -lib/libSCwfn.la lib/libSCwfn.so -lib/libSCwfn.so.8 +lib/libSCwfn.so.7 +lib/libSCwfn.so.7.1.0 lib/libmpqc.a -lib/libmpqc.la lib/libmpqc.so -lib/libmpqc.so.8 -lib/libSCcints.so -lib/libSCcints.so.8 -lib/libSCcints.la -lib/libSCcints.a -lib/libSCmbptr12.so -lib/libSCmbptr12.so.8 -lib/libSCmbptr12.la -lib/libSCmbptr12.a +lib/libmpqc.so.7 +lib/libmpqc.so.7.1.0 +%%DOCS%%man/man1/mpqc.1.gz +%%DOCS%%man/man1/mpqcrun.1.gz +%%DOCS%%man/man1/scls.1.gz +%%DOCS%%man/man1/scpr.1.gz +%%DOCS%%man/man1/molrender.1.gz +%%DOCS%%man/man1/sc-config.1.gz +%%DOCS%%man/man1/sc-libtool.1.gz +%%DOCS%%man/man1/sc-mkf77sym.1.gz +%%DOCS%%man/man3/sc_AtomInfo.3.gz +%%DOCS%%man/man3/sc_IntCoor.3.gz +%%DOCS%%man/man3/sc_SumIntCoor.3.gz +%%DOCS%%man/man3/sc_SetIntCoor.3.gz +%%DOCS%%man/man3/sc_IntCoorGen.3.gz +%%DOCS%%man/man3/sc_MolecularCoor.3.gz +%%DOCS%%man/man3/sc_IntMolecularCoor.3.gz +%%DOCS%%man/man3/sc_SymmMolecularCoor.3.gz +%%DOCS%%man/man3/sc_RedundMolecularCoor.3.gz +%%DOCS%%man/man3/sc_CartMolecularCoor.3.gz +%%DOCS%%man/man3/sc_MolecularEnergy.3.gz +%%DOCS%%man/man3/sc_FinDispMolecularHessian.3.gz +%%DOCS%%man/man3/sc_MolecularFormula.3.gz +%%DOCS%%man/man3/sc_MolecularHessian.3.gz +%%DOCS%%man/man3/sc_ReadMolecularHessian.3.gz +%%DOCS%%man/man3/sc_GuessMolecularHessian.3.gz +%%DOCS%%man/man3/sc_DiagMolecularHessian.3.gz +%%DOCS%%man/man3/sc_Molecule.3.gz +%%DOCS%%man/man3/sc_MolecularFrequencies.3.gz +%%DOCS%%man/man3/sc_VDWShape.3.gz +%%DOCS%%man/man3/sc_DiscreteConnollyShape.3.gz +%%DOCS%%man/man3/sc_ConnollyShape.3.gz +%%DOCS%%man/man3/sc_SimpleCo.3.gz +%%DOCS%%man/man3/sc_StreSimpleCo.3.gz +%%DOCS%%man/man3/sc_BendSimpleCo.3.gz +%%DOCS%%man/man3/sc_TorsSimpleCo.3.gz +%%DOCS%%man/man3/sc_ScaledTorsSimpleCo.3.gz +%%DOCS%%man/man3/sc_LinIPSimpleCo.3.gz +%%DOCS%%man/man3/sc_LinOPSimpleCo.3.gz +%%DOCS%%man/man3/sc_CartesianIter.3.gz +%%DOCS%%man/man3/sc_RedundantCartesianIter.3.gz +%%DOCS%%man/man3/sc_RedundantCartesianSubIter.3.gz +%%DOCS%%man/man3/sc_DerivCenters.3.gz +%%DOCS%%man/man3/sc_DistShellPair.3.gz +%%DOCS%%man/man3/sc_DistShellPair_SharedData.3.gz +%%DOCS%%man/man3/sc_GaussianBasisSet.3.gz +%%DOCS%%man/man3/sc_GaussianBasisSet_ValueData.3.gz +%%DOCS%%man/man3/sc_GaussianShell.3.gz +%%DOCS%%man/man3/sc_canonical_aaaa.3.gz +%%DOCS%%man/man3/sc_canonical_aabc.3.gz +%%DOCS%%man/man3/sc_canonical_aabb.3.gz +%%DOCS%%man/man3/sc_canonical_abcd.3.gz +%%DOCS%%man/man3/sc_GenPetite4.3.gz +%%DOCS%%man/man3/sc_GPetite4.3.gz +%%DOCS%%man/man3/sc_Integral.3.gz +%%DOCS%%man/man3/sc_OneBodyInt.3.gz 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