3 files changed, 539 insertions, 544 deletions

diff --git a/science/mpqc-mpich/Makefile b/science/mpqc-mpich/Makefile
index f03aa78634ef..530ea520ecc0 100644
--- a/science/mpqc-mpich/Makefile
+++ b/science/mpqc-mpich/Makefile
@@ -5,6 +5,6 @@ MASTERDIR=	${.CURDIR}/../mpqc
 
 PKGNAMESUFFIX=	-mpich
 
-WITH_MPICH=	yes
+OPTIONS_SLAVE=	MPICH
 
 .include "${MASTERDIR}/Makefile"
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
index f92cffe20c51..4ce686aab203 100644
--- a/science/mpqc/Makefile
+++ b/science/mpqc/Makefile
@@ -3,7 +3,7 @@
 
 PORTNAME=	mpqc
 PORTVERSION=	2.3.1
-PORTREVISION=	26
+PORTREVISION=	27
 CATEGORIES=	science parallel
 MASTER_SITES=	SF
 
@@ -32,8 +32,7 @@ CONFIGURE_ARGS+=--with-cc=${CC} \
 		--with-sc-datadir=${PREFIX}/share/mpqc/${PORTVERSION}
 
 OPTIONS_DEFINE=		DOCS ATLAS ICC MPICH OPTIFLAGS
-OPTIONS_DEFAULT=	DOCS
-OPTIONS_SUB=		DOCS
+OPTIONS_SUB=		yes
 
 ICC_DESC=		Build with ICC compiler instead
 ATLAS_DESC=		Link with ATLAS instead of BLAS
@@ -49,10 +48,6 @@ DOCS_BUILD_DEPENDS=	doxygen:${PORTSDIR}/devel/doxygen \
 DOCS_USES=		execinfo
 DOCS_USE=		TEX=latex:build
 
-.if defined(WITH_MPICH)
-OPTIONS_DEFAULT+=	MPICH
-.endif
-
 .include <bsd.port.options.mk>
 
 .if ${PORT_OPTIONS:MATLAS}
@@ -86,12 +81,11 @@ CXXFLAGS+=	-O2 -ffast-math
 
 do-build:
 	(cd ${WRKSRC} && ${MAKE_CMD})
-.if ${PORT_OPTIONS:MDOCS}
+
+do-build-DOCS-on:
 	(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
+	${RM} ${WRKSRC}/doc/man/man1/_*
+	${RM} ${WRKSRC}/doc/man/man3/_*
 
 do-install:
 	${MKDIR} ${STAGEDIR}${PREFIX}/share/mpqc/validate
@@ -101,7 +95,12 @@ do-install:
 		${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}
+	cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc \
+	   \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
+	cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc -type d -empty | ${SORT} -r | \
+	   ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
+
+do-install-DOCS-on:
 	${MKDIR} ${STAGEDIR}${DOCSDIR}
 	(cd ${WRKSRC}/doc/man/man3 && \
 		${INSTALL_MAN} *3 ${STAGEDIR}${MANPREFIX}/man/man3)
@@ -113,11 +112,6 @@ do-install:
 	   \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
 	cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc -type d -empty | \
 	   ${SORT} -r | ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
-.endif
-	cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc \
-	   \( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
-	cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc -type d -empty | ${SORT} -r | \
-	   ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
 
 validate:
 	(cd ${WRKSRC}/src/bin/mpqc/validate && \
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
index e0200650462b..44068b265357 100644
--- a/science/mpqc/pkg-plist
+++ b/science/mpqc/pkg-plist
@@ -1,162 +1,14 @@
 bin/ccarun
 bin/chkmpqcout
-bin/sc-libtool
 bin/molrender
 bin/mpqc
 bin/mpqcrun
 bin/sc-config
+bin/sc-libtool
 bin/sc-mkf77sym
 bin/scls
 bin/scpr
 bin/tkmolrender
-include/util/options/GetLongOpt.h
-include/util/options/LIBS.h
-include/util/ref/LIBS.h
-include/util/ref/identity.h
-include/util/ref/ref.h
-include/util/ref/reftestx.h
-include/util/class/scexception.h
-include/util/container/LIBS.h
-include/util/container/avlmap.h
-include/util/container/avlset.h
-include/util/container/bitarray.h
-include/util/container/carray.h
-include/util/container/compare.h
-include/util/container/eavlmmap.h
-include/util/class/LIBS.h
-include/util/class/class.h
-include/util/class/proxy.h
-include/util/state/LIBS.h
-include/util/state/linkage.h
-include/util/state/proxy.h
-include/util/state/state.h
-include/util/state/state_bin.h
-include/util/state/state_file.h
-include/util/state/state_text.h
-include/util/state/statein.h
-include/util/state/stateio.h
-include/util/state/stateout.h
-include/util/state/translate.h
-include/util/misc/LIBS.h
-include/util/misc/autovec.h
-include/util/misc/bug.h
-include/util/misc/ccaenv.h
-include/util/misc/comptmpl.h
-include/util/misc/compute.h
-include/util/misc/exenv.h
-include/util/misc/formio.h
-include/util/misc/ieee.h
-include/util/misc/math.h
-include/util/misc/newstring.h
-include/util/misc/regtime.h
-include/util/misc/scint.h
-include/util/misc/string.h
-include/util/misc/timer.h
-include/util/misc/units.h
-include/util/keyval/LIBS.h
-include/util/keyval/ipv2.h
-include/util/keyval/ipv2_parse.h
-include/util/keyval/ipv2_scan.h
-include/util/keyval/keyval.h
-include/util/keyval/keyvalval.h
-include/util/group/LIBS.h
-include/util/group/file.h
-include/util/group/fileproc.h
-include/util/group/globcnt.h
-include/util/group/hcube.h
-include/util/group/linkage.h
-include/util/group/memamsg.h
-include/util/group/memarmci.h
-include/util/group/memiter.h
-include/util/group/memmsg.h
-include/util/group/memmtmpi.h
-include/util/group/memory.h
-include/util/group/memproc.h
-include/util/group/memrdma.h
-include/util/group/memshm.h
-include/util/group/message.h
-include/util/group/messaget.h
-include/util/group/messmpi.h
-include/util/group/messshm.h
-include/util/group/mstate.h
-include/util/group/pool.h
-include/util/group/pregtime.h
-include/util/group/rnglock.h
-include/util/group/thpthd.h
-include/util/group/thpuma.h
-include/util/group/thread.h
-include/util/group/topology.h
-include/util/render/LIBS.h
-include/util/render/algebra3.h
-include/util/render/animate.h
-include/util/render/appearance.h
-include/util/render/color.h
-include/util/render/find.h
-include/util/render/linkage.h
-include/util/render/material.h
-include/util/render/object.h
-include/util/render/oogl.h
-include/util/render/parameter.h
-include/util/render/polygons.h
-include/util/render/polylines.h
-include/util/render/polysphere.h
-include/util/render/render.h
-include/util/render/sphere.h
-include/util/render/stack.h
-include/util/render/transform.h
-include/math/scmat/LIBS.h
-include/math/scmat/abstract.h
-include/math/scmat/blkiter.h
-include/math/scmat/block.h
-include/math/scmat/blocked.h
-include/math/scmat/cmatrix.h
-include/math/scmat/dim.h
-include/math/scmat/dist.h
-include/math/scmat/disthql.h
-include/math/scmat/elemop.h
-include/math/scmat/f77sym.h
-include/math/scmat/linkage.h
-include/math/scmat/local.h
-include/math/scmat/matrix.h
-include/math/scmat/matrix3.h
-include/math/scmat/matrix_i.h
-include/math/scmat/mops.h
-include/math/scmat/offset.h
-include/math/scmat/repl.h
-include/math/scmat/result.h
-include/math/scmat/util.h
-include/math/scmat/vector3.h
-include/math/scmat/vector3_i.h
-include/math/optimize/LIBS.h
-include/math/optimize/conv.h
-include/math/optimize/diis.h
-include/math/optimize/efc.h
-include/math/optimize/function.h
-include/math/optimize/gdiis.h
-include/math/optimize/linkage.h
-include/math/optimize/mcsearch.h
-include/math/optimize/newton.h
-include/math/optimize/opt.h
-include/math/optimize/qnewton.h
-include/math/optimize/scextrap.h
-include/math/optimize/scextrapmat.h
-include/math/optimize/steep.h
-include/math/optimize/transform.h
-include/math/optimize/update.h
-include/math/isosurf/LIBS.h
-include/math/isosurf/edge.h
-include/math/isosurf/implicit.h
-include/math/isosurf/isosurf.h
-include/math/isosurf/shape.h
-include/math/isosurf/surf.h
-include/math/isosurf/triangle.h
-include/math/isosurf/tricoef.h
-include/math/isosurf/vertex.h
-include/math/isosurf/volume.h
-include/math/isosurf/volume_i.h
-include/math/symmetry/LIBS.h
-include/math/symmetry/corrtab.h
-include/math/symmetry/pointgrp.h
 include/chemistry/molecule/LIBS.h
 include/chemistry/molecule/atominfo.h
 include/chemistry/molecule/coor.h
@@ -172,8 +24,6 @@ include/chemistry/molecule/molrender.h
 include/chemistry/molecule/molshape.h
 include/chemistry/molecule/simple.h
 include/chemistry/molecule/taylor.h
-include/chemistry/solvent/LIBS.h
-include/chemistry/solvent/bem.h
 include/chemistry/qc/basis/LIBS.h
 include/chemistry/qc/basis/basis.h
 include/chemistry/qc/basis/cartiter.h
@@ -214,6 +64,41 @@ include/chemistry/qc/cints/static.h
 include/chemistry/qc/cints/storage.h
 include/chemistry/qc/cints/tbintcints.h
 include/chemistry/qc/cints/tform.h
+include/chemistry/qc/dft/LIBS.h
+include/chemistry/qc/dft/clks.h
+include/chemistry/qc/dft/clkstmpl.h
+include/chemistry/qc/dft/functional.h
+include/chemistry/qc/dft/hsosks.h
+include/chemistry/qc/dft/hsoskstmpl.h
+include/chemistry/qc/dft/integrator.h
+include/chemistry/qc/dft/linkage.h
+include/chemistry/qc/dft/uks.h
+include/chemistry/qc/dft/ukstmpl.h
+include/chemistry/qc/intv3/LIBS.h
+include/chemistry/qc/intv3/array.h
+include/chemistry/qc/intv3/cartitv3.h
+include/chemistry/qc/intv3/fjt.h
+include/chemistry/qc/intv3/flags.h
+include/chemistry/qc/intv3/int1e.h
+include/chemistry/qc/intv3/int2e.h
+include/chemistry/qc/intv3/intv3.h
+include/chemistry/qc/intv3/macros.h
+include/chemistry/qc/intv3/obintv3.h
+include/chemistry/qc/intv3/storage.h
+include/chemistry/qc/intv3/tbintv3.h
+include/chemistry/qc/intv3/tformv3.h
+include/chemistry/qc/intv3/types.h
+include/chemistry/qc/intv3/utils.h
+include/chemistry/qc/mbpt/LIBS.h
+include/chemistry/qc/mbpt/bzerofast.h
+include/chemistry/qc/mbpt/csgrad34qb.h
+include/chemistry/qc/mbpt/csgrade12.h
+include/chemistry/qc/mbpt/csgrads2pdm.h
+include/chemistry/qc/mbpt/hsosv1e1.h
+include/chemistry/qc/mbpt/linkage.h
+include/chemistry/qc/mbpt/mbpt.h
+include/chemistry/qc/mbpt/mp2extrap.h
+include/chemistry/qc/mbpt/util.h
 include/chemistry/qc/mbptr12/LIBS.h
 include/chemistry/qc/mbptr12/blas.h
 include/chemistry/qc/mbptr12/f77sym.h
@@ -244,30 +129,12 @@ include/chemistry/qc/mbptr12/twobodygrid.h
 include/chemistry/qc/mbptr12/vxb_eval_info.h
 include/chemistry/qc/oint3/LIBS.h
 include/chemistry/qc/oint3/build.h
-include/chemistry/qc/intv3/LIBS.h
-include/chemistry/qc/intv3/array.h
-include/chemistry/qc/intv3/cartitv3.h
-include/chemistry/qc/intv3/fjt.h
-include/chemistry/qc/intv3/flags.h
-include/chemistry/qc/intv3/int1e.h
-include/chemistry/qc/intv3/int2e.h
-include/chemistry/qc/intv3/intv3.h
-include/chemistry/qc/intv3/macros.h
-include/chemistry/qc/intv3/obintv3.h
-include/chemistry/qc/intv3/storage.h
-include/chemistry/qc/intv3/tbintv3.h
-include/chemistry/qc/intv3/tformv3.h
-include/chemistry/qc/intv3/types.h
-include/chemistry/qc/intv3/utils.h
-include/chemistry/qc/wfn/LIBS.h
-include/chemistry/qc/wfn/accum.h
-include/chemistry/qc/wfn/density.h
-include/chemistry/qc/wfn/eht.h
-include/chemistry/qc/wfn/linkage.h
-include/chemistry/qc/wfn/obwfn.h
-include/chemistry/qc/wfn/orbital.h
-include/chemistry/qc/wfn/solvent.h
-include/chemistry/qc/wfn/wfn.h
+include/chemistry/qc/psi/LIBS.h
+include/chemistry/qc/psi/linkage.h
+include/chemistry/qc/psi/psiexenv.h
+include/chemistry/qc/psi/psifile11.h
+include/chemistry/qc/psi/psiinput.h
+include/chemistry/qc/psi/psiwfn.h
 include/chemistry/qc/scf/LIBS.h
 include/chemistry/qc/scf/clhf.h
 include/chemistry/qc/scf/clhftmpl.h
@@ -294,42 +161,175 @@ include/chemistry/qc/scf/tcscf.h
 include/chemistry/qc/scf/uhf.h
 include/chemistry/qc/scf/uhftmpl.h
 include/chemistry/qc/scf/uscf.h
-include/chemistry/qc/dft/LIBS.h
-include/chemistry/qc/dft/clks.h
-include/chemistry/qc/dft/clkstmpl.h
-include/chemistry/qc/dft/functional.h
-include/chemistry/qc/dft/hsosks.h
-include/chemistry/qc/dft/hsoskstmpl.h
-include/chemistry/qc/dft/integrator.h
-include/chemistry/qc/dft/linkage.h
-include/chemistry/qc/dft/uks.h
-include/chemistry/qc/dft/ukstmpl.h
-include/chemistry/qc/mbpt/LIBS.h
-include/chemistry/qc/mbpt/bzerofast.h
-include/chemistry/qc/mbpt/csgrad34qb.h
-include/chemistry/qc/mbpt/csgrade12.h
-include/chemistry/qc/mbpt/csgrads2pdm.h
-include/chemistry/qc/mbpt/hsosv1e1.h
-include/chemistry/qc/mbpt/linkage.h
-include/chemistry/qc/mbpt/mbpt.h
-include/chemistry/qc/mbpt/mp2extrap.h
-include/chemistry/qc/mbpt/util.h
-include/chemistry/qc/psi/LIBS.h
-include/chemistry/qc/psi/linkage.h
-include/chemistry/qc/psi/psiexenv.h
-include/chemistry/qc/psi/psifile11.h
-include/chemistry/qc/psi/psiinput.h
-include/chemistry/qc/psi/psiwfn.h
+include/chemistry/qc/wfn/LIBS.h
+include/chemistry/qc/wfn/accum.h
+include/chemistry/qc/wfn/density.h
+include/chemistry/qc/wfn/eht.h
+include/chemistry/qc/wfn/linkage.h
+include/chemistry/qc/wfn/obwfn.h
+include/chemistry/qc/wfn/orbital.h
+include/chemistry/qc/wfn/solvent.h
+include/chemistry/qc/wfn/wfn.h
+include/chemistry/solvent/LIBS.h
+include/chemistry/solvent/bem.h
+include/math/isosurf/LIBS.h
+include/math/isosurf/edge.h
+include/math/isosurf/implicit.h
+include/math/isosurf/isosurf.h
+include/math/isosurf/shape.h
+include/math/isosurf/surf.h
+include/math/isosurf/triangle.h
+include/math/isosurf/tricoef.h
+include/math/isosurf/vertex.h
+include/math/isosurf/volume.h
+include/math/isosurf/volume_i.h
+include/math/optimize/LIBS.h
+include/math/optimize/conv.h
+include/math/optimize/diis.h
+include/math/optimize/efc.h
+include/math/optimize/function.h
+include/math/optimize/gdiis.h
+include/math/optimize/linkage.h
+include/math/optimize/mcsearch.h
+include/math/optimize/newton.h
+include/math/optimize/opt.h
+include/math/optimize/qnewton.h
+include/math/optimize/scextrap.h
+include/math/optimize/scextrapmat.h
+include/math/optimize/steep.h
+include/math/optimize/transform.h
+include/math/optimize/update.h
+include/math/scmat/LIBS.h
+include/math/scmat/abstract.h
+include/math/scmat/blkiter.h
+include/math/scmat/block.h
+include/math/scmat/blocked.h
+include/math/scmat/cmatrix.h
+include/math/scmat/dim.h
+include/math/scmat/dist.h
+include/math/scmat/disthql.h
+include/math/scmat/elemop.h
+include/math/scmat/f77sym.h
+include/math/scmat/linkage.h
+include/math/scmat/local.h
+include/math/scmat/matrix.h
+include/math/scmat/matrix3.h
+include/math/scmat/matrix_i.h
+include/math/scmat/mops.h
+include/math/scmat/offset.h
+include/math/scmat/repl.h
+include/math/scmat/result.h
+include/math/scmat/util.h
+include/math/scmat/vector3.h
+include/math/scmat/vector3_i.h
+include/math/symmetry/LIBS.h
+include/math/symmetry/corrtab.h
+include/math/symmetry/pointgrp.h
 include/scconfig.h
 include/scdirlist.h
+include/util/class/LIBS.h
+include/util/class/class.h
+include/util/class/proxy.h
+include/util/class/scexception.h
+include/util/container/LIBS.h
+include/util/container/avlmap.h
+include/util/container/avlset.h
+include/util/container/bitarray.h
+include/util/container/carray.h
+include/util/container/compare.h
+include/util/container/eavlmmap.h
+include/util/group/LIBS.h
+include/util/group/file.h
+include/util/group/fileproc.h
+include/util/group/globcnt.h
+include/util/group/hcube.h
+include/util/group/linkage.h
+include/util/group/memamsg.h
+include/util/group/memarmci.h
+include/util/group/memiter.h
+include/util/group/memmsg.h
+include/util/group/memmtmpi.h
+include/util/group/memory.h
+include/util/group/memproc.h
+include/util/group/memrdma.h
+include/util/group/memshm.h
+include/util/group/message.h
+include/util/group/messaget.h
+include/util/group/messmpi.h
+include/util/group/messshm.h
+include/util/group/mstate.h
+include/util/group/pool.h
+include/util/group/pregtime.h
+include/util/group/rnglock.h
+include/util/group/thpthd.h
+include/util/group/thpuma.h
+include/util/group/thread.h
+include/util/group/topology.h
+include/util/keyval/LIBS.h
+include/util/keyval/ipv2.h
+include/util/keyval/ipv2_parse.h
+include/util/keyval/ipv2_scan.h
+include/util/keyval/keyval.h
+include/util/keyval/keyvalval.h
+include/util/misc/LIBS.h
+include/util/misc/autovec.h
+include/util/misc/bug.h
+include/util/misc/ccaenv.h
+include/util/misc/comptmpl.h
+include/util/misc/compute.h
+include/util/misc/exenv.h
+include/util/misc/formio.h
+include/util/misc/ieee.h
+include/util/misc/math.h
+include/util/misc/newstring.h
+include/util/misc/regtime.h
+include/util/misc/scint.h
+include/util/misc/string.h
+include/util/misc/timer.h
+include/util/misc/units.h
+include/util/options/GetLongOpt.h
+include/util/options/LIBS.h
+include/util/ref/LIBS.h
+include/util/ref/identity.h
+include/util/ref/ref.h
+include/util/ref/reftestx.h
+include/util/render/LIBS.h
+include/util/render/algebra3.h
+include/util/render/animate.h
+include/util/render/appearance.h
+include/util/render/color.h
+include/util/render/find.h
+include/util/render/linkage.h
+include/util/render/material.h
+include/util/render/object.h
+include/util/render/oogl.h
+include/util/render/parameter.h
+include/util/render/polygons.h
+include/util/render/polylines.h
+include/util/render/polysphere.h
+include/util/render/render.h
+include/util/render/sphere.h
+include/util/render/stack.h
+include/util/render/transform.h
+include/util/state/LIBS.h
+include/util/state/linkage.h
+include/util/state/proxy.h
+include/util/state/state.h
+include/util/state/state_bin.h
+include/util/state/state_file.h
+include/util/state/state_text.h
+include/util/state/statein.h
+include/util/state/stateio.h
+include/util/state/stateout.h
+include/util/state/translate.h
 lib/libSCbasis.a
 lib/libSCbasis.so
 lib/libSCbasis.so.7
 lib/libSCbasis.so.7.1.0
+lib/libSCcints.a
 lib/libSCcints.so
 lib/libSCcints.so.7
 lib/libSCcints.so.7.1.0
-lib/libSCcints.a
 lib/libSCclass.a
 lib/libSCclass.so
 lib/libSCclass.so.7
@@ -362,10 +362,10 @@ lib/libSCmbpt.a
 lib/libSCmbpt.so
 lib/libSCmbpt.so.7
 lib/libSCmbpt.so.7.1.0
+lib/libSCmbptr12.a
 lib/libSCmbptr12.so
 lib/libSCmbptr12.so.7
 lib/libSCmbptr12.so.7.1.0
-lib/libSCmbptr12.a
 lib/libSCmisc.a
 lib/libSCmisc.so
 lib/libSCmisc.so.7
@@ -426,333 +426,14 @@ lib/libmpqc.a
 lib/libmpqc.so
 lib/libmpqc.so.7
 lib/libmpqc.so.7.1.0
+%%DOCS%%man/man1/molrender.1.gz
 %%DOCS%%man/man1/mpqc.1.gz
 %%DOCS%%man/man1/mpqcrun.1.gz
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 %%DOCS%%man/man1/sc-config.1.gz
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+%%DOCS%%man/man1/scls.1.gz
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 %%DOCS%%man/man3/LocalHSOSContribution.3.gz
 %%DOCS%%man/man3/LocalHSOSEnergyContribution.3.gz
 %%DOCS%%man/man3/LocalHSOSGradContribution.3.gz
@@ -767,22 +448,40 @@ lib/libmpqc.so.7.1.0
 %%DOCS%%man/man3/errno_exception.3.gz
 %%DOCS%%man/man3/point.3.gz
 %%DOCS%%man/man3/sc_ALevelShift.3.gz
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 %%DOCS%%man/man3/sc_AccumEffectiveH.3.gz
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@@ -1028,13 +972,27 @@ lib/libmpqc.so.7.1.0
 %%DOCS%%man/man3/sc_SymmSCMatrixSCExtrapError.3.gz
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@@ -1042,31 +1000,74 @@ lib/libmpqc.so.7.1.0
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