Fix the problem mpqc and mpqc-mpich port
produces two identical packages.
This commit is contained in:
parent
5a75100778
commit
4e1257f008
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=70399
@ -6,30 +6,69 @@
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#
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PORTNAME= mpqc
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PORTVERSION= 2.1.1
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PORTVERSION= 2.1.2
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CATEGORIES= science
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MASTER_SITES= http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
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DISTFILES= mpqc-${PORTVERSION}.tar.gz mpqc-val-2.1.0.tar.gz
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.if !defined(NOPORTDOCS)
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DISTFILES+= mpqc-man-${PORTVERSION}.tar.gz mpqc-html-${PORTVERSION}.tar.gz
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.endif
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MAINTAINER= chat95@mbox.kyoto-inet.or.jp
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MAINTAINER= maho@FreeBSD.org
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LIB_DEPENDS= lapack:${PORTSDIR}/math/lapack \
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atlas:${PORTSDIR}/math/atlas
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.include <bsd.port.pre.mk>
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USE_BISON= yes
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USE_AUTOCONF= yes
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CONFIGURE_ARGS= --with-libdirs=-L${PREFIX}/lib \
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CONFIGURE_ARGS= --with-cc=${CC} \
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--with-cxx=${CXX} \
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--with-f77=${F77} \
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--with-libdirs=-L${LOCALBASE}/lib \
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--with-blas="-lf77blas -latlas" \
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--with-lapack="-lalapack -lcblas" \
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--with-coptflags="${CFLAGS}" \
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--with-cxxoptflags="${CFLAGS}" \
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--with-cxxoptflags="${CXXFLAGS}" \
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--with-f77optflags="${FFLAGS}"
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USE_PERL5= yes
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USE_GMAKE= yes
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ALL_TARGET= # empty
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MPQC_COMMAND= ${PREFIX}/bin/mpqc
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.include "${.CURDIR}/files/manpages"
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pre-configure:
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@${ECHO} "You can override and CFLAGS on the command line."
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@${ECHO} "Following is a recommended one."
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@${ECHO} "make CFLAGS=\"-malign-double -fexpensive-optimizations -O4 -ffast-math -funroll-loops\""
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.include <bsd.port.mk>
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do-install:
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@cd ${WRKSRC} ; ${GMAKE} install
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@cd ${WRKSRC} ; ${GMAKE} install_devel
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@cd ${WRKDIR}/${PORTNAME}-man-${PORTVERSION}/man3/ ; ${TAR} -chf - . | \
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${TAR} -xf - -C ${PREFIX}/man/man3/
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@${MKDIR} ${PREFIX}/share/mpqc/ref
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@cd ${WRKDIR}/ref/ && ${TAR} -chf - . | \
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${TAR} -xf - -C ${PREFIX}/share/mpqc/ref
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post-install:
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.if !defined(NOPORTDOCS)
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@${MKDIR} ${PREFIX}/share/doc/mpqc
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@cd ${WRKDIR}/${PORTNAME}-html-${PORTVERSION} && ${TAR} -chf - . | \
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${TAR} -xf - -C ${PREFIX}/share/doc/mpqc/
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.endif
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validate: # it takes few days
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@cd ${WRKSRC}/src/bin/mpqc/validate ; ${RM} -f ref ; ${LN} -s ${WRKSRC}/../ref .
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@cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} inputs
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@cd ${WRKSRC}/src/bin/mpqc/validate ; \
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for i in run/*.in ; \
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do \
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${ECHO} "Now calculating `basename $$i`"; \
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${MPQC_COMMAND} $$i > $${i%.in}.out ; \
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done
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@cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} check
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.include <bsd.port.post.mk>
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@ -1 +1,4 @@
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MD5 (mpqc-2.1.1.tar.gz) = 0294566b7c227a1c41990862e58e9e4d
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MD5 (mpqc-2.1.2.tar.gz) = 37c9926b5e4bfadefa0ffb07033763f4
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MD5 (mpqc-val-2.1.0.tar.gz) = 6bc61c91288d2e45c170542079b60405
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MD5 (mpqc-man-2.1.2.tar.gz) = 856749d3f5b65041228b442441baefe9
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MD5 (mpqc-html-2.1.2.tar.gz) = 5b474ba2f49d7a106fd6e0e98b47c373
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232
science/mpqc/files/manpages
Normal file
232
science/mpqc/files/manpages
Normal file
@ -0,0 +1,232 @@
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MAN3= \
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sc__AccResult.3 \
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sc__AccResultInfo.3 \
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sc__ActiveMsgMemoryGrp.3 \
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sc__AngularIntegrator.3 \
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sc__AtomInfo.3 \
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sc__BFGSUpdate.3 \
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sc__BcastState.3 \
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sc__BcastStateInBin.3 \
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sc__BcastStateRecv.3 \
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sc__BcastStateSend.3 \
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sc__Becke88XFunctional.3 \
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sc__BeckeIntegrationWeight.3 \
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sc__BendSimpleCo.3 \
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sc__CLHF.3 \
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sc__CLSCF.3 \
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sc__CartMolecularCoor.3 \
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sc__CartesianIter.3 \
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sc__CharacterTable.3 \
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sc__ClassDesc.3 \
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sc__ClassKey.3 \
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sc__Compute.3 \
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sc__ConnollyShape.3 \
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sc__Convergence.3 \
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sc__CorrelationTable.3 \
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sc__DFPUpdate.3 \
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sc__DIIS.3 \
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sc__Debugger.3 \
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sc__DenFunctional.3 \
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sc__DenIntegrator.3 \
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sc__DerivCenters.3 \
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sc__DescribedClass.3 \
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sc__DiagSCMatrix.3 \
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sc__DiscreteConnollyShape.3 \
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sc__DistSCMatrixKit.3 \
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sc__DistShellPair.3 \
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sc__EFCOpt.3 \
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sc__EulerMaclaurinRadialIntegrator.3 \
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sc__ExEnv.3 \
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sc__FinDispMolecularHessian.3 \
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sc__ForceLink.3 \
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sc__ForceLinkBase.3 \
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sc__Function.3 \
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sc__G96XFunctional.3 \
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sc__GaussLegendreAngularIntegrator.3 \
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sc__GaussianBasisSet.3 \
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sc__GaussianBasisSet__ValueData.3 \
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sc__GaussianShell.3 \
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sc__HSOSHF.3 \
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sc__HSOSSCF.3 \
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sc__HessianUpdate.3 \
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sc__ISphericalTransform.3 \
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sc__Identifier.3 \
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sc__Identity.3 \
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sc__IdentityTransform.3 \
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sc__Int1eV3.3 \
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sc__Int2eV3.3 \
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sc__IntCoor.3 \
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sc__IntCoorGen.3 \
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sc__IntMolecularCoor.3 \
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sc__Integral.3 \
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sc__IntegralV3.3 \
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sc__IntegrationWeight.3 \
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sc__IrreducibleRepresentation.3 \
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sc__KeyVal.3 \
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sc__LSDACFunctional.3 \
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sc__LYPCFunctional.3 \
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sc__LebedevLaikovIntegrator.3 \
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sc__LinIPSimpleCo.3 \
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sc__LinOPSimpleCo.3 \
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sc__LineOpt.3 \
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sc__LocalSCMatrixKit.3 \
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sc__MBPT2.3 \
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sc__MPIMessageGrp.3 \
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sc__MTMPIMemoryGrp.3 \
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sc__MemoryGrp.3 \
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sc__MemoryGrpBuf.3 \
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sc__MessageGrp.3 \
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sc__MolecularCoor.3 \
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sc__MolecularEnergy.3 \
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sc__MolecularFormula.3 \
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sc__MolecularFrequencies.3 \
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sc__Molecule.3 \
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sc__MsgMemoryGrp.3 \
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sc__MsgStateBufRecv.3 \
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sc__MsgStateRecv.3 \
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sc__MsgStateSend.3 \
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sc__NCAccResult.3 \
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sc__NCResult.3 \
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sc__NElFunctional.3 \
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sc__NonlinearTransform.3 \
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sc__OneBodyDerivInt.3 \
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sc__OneBodyDerivIntV3.3 \
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sc__OneBodyInt.3 \
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sc__OneBodyIntV3.3 \
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sc__OneBodyWavefunction.3 \
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sc__Optimize.3 \
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sc__P86CFunctional.3 \
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sc__PBECFunctional.3 \
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sc__PBEXFunctional.3 \
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sc__PW86XFunctional.3 \
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sc__PW91CFunctional.3 \
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sc__PW91XFunctional.3 \
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sc__PW92LCFunctional.3 \
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sc__PZ81LCFunctional.3 \
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sc__ParentClass.3 \
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sc__ParentClasses.3 \
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sc__ParsedKeyVal.3 \
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sc__PointGroup.3 \
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sc__PointInputData.3 \
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sc__PointOutputData.3 \
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sc__PowellUpdate.3 \
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sc__ProcMemoryGrp.3 \
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sc__ProcMessageGrp.3 \
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sc__ProcThreadGrp.3 \
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sc__PsiCCSD.3 \
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sc__PsiCCSD_T.3 \
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sc__PsiCLHF.3 \
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sc__PsiExEnv.3 \
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sc__PsiFile11.3 \
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sc__PsiHSOSHF.3 \
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sc__PsiInput.3 \
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sc__PsiSCF.3 \
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sc__PsiUHF.3 \
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sc__PsiWavefunction.3 \
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sc__PthreadThreadGrp.3 \
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sc__PumaThreadGrp.3 \
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sc__QNewtonOpt.3 \
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sc__RadialAngularIntegrator.3 \
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sc__RadialIntegrator.3 \
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sc__RedundMolecularCoor.3 \
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sc__RedundantCartesianIter.3 \
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sc__RedundantCartesianSubIter.3 \
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sc__Ref.3 \
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sc__RefBase.3 \
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sc__RefCount.3 \
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sc__RefDiagSCMatrix.3 \
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sc__RefSCDimension.3 \
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sc__RefSCMatrix.3 \
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sc__RefSCVector.3 \
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sc__RefSymmSCMatrix.3 \
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sc__ReplSCMatrixKit.3 \
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sc__Result.3 \
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sc__ResultInfo.3 \
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sc__SCBlockInfo.3 \
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sc__SCDimension.3 \
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sc__SCElementOp.3 \
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sc__SCElementOp2.3 \
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sc__SCElementOp3.3 \
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sc__SCExtrapData.3 \
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sc__SCExtrapError.3 \
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sc__SCF.3 \
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sc__SCFormIO.3 \
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sc__SCMatrix.3 \
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sc__SCMatrixBlock.3 \
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sc__SCMatrixBlockIter.3 \
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sc__SCMatrixDiagBlock.3 \
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sc__SCMatrixDiagSubBlock.3 \
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sc__SCMatrixKit.3 \
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sc__SCMatrixLTriBlock.3 \
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sc__SCMatrixLTriSubBlock.3 \
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sc__SCMatrixRectBlock.3 \
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sc__SCMatrixRectSubBlock.3 \
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sc__SCMatrixSubblockIter.3 \
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sc__SCVector.3 \
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sc__SCVectorSimpleBlock.3 \
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sc__SCVectorSimpleSubBlock.3 \
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sc__SOBasis.3 \
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sc__SOTransform.3 \
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sc__SOTransformFunction.3 \
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sc__SOTransformShell.3 \
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sc__SSAccResult.3 \
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sc__SavableState.3 \
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sc__SavableStateProxy.3 \
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sc__ScaledTorsSimpleCo.3 \
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sc__SelfConsistentExtrapolation.3 \
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sc__SetIntCoor.3 \
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sc__Shape.3 \
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sc__ShellRotation.3 \
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sc__ShmMemoryGrp.3 \
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sc__ShmMessageGrp.3 \
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sc__SimpleCo.3 \
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sc__SlaterXFunctional.3 \
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sc__SphericalTransform.3 \
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sc__SphericalTransformComponent.3 \
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sc__SphericalTransformIter.3 \
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sc__StateIn.3 \
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sc__StateInBin.3 \
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sc__StateInFile.3 \
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sc__StateInText.3 \
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sc__StateOut.3 \
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sc__StateOutBin.3 \
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sc__StateOutFile.3 \
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sc__StateOutText.3 \
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sc__StateRecv.3 \
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sc__StateSend.3 \
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sc__StdDenFunctional.3 \
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sc__StreSimpleCo.3 \
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sc__SumDenFunctional.3 \
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sc__SumIntCoor.3 \
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sc__SymRep.3 \
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sc__SymmMolecularCoor.3 \
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sc__SymmSCMatrix.3 \
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sc__SymmetryOperation.3 \
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sc__Thread.3 \
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sc__ThreadGrp.3 \
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sc__ThreadLock.3 \
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sc__TorsSimpleCo.3 \
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sc__TranslateData.3 \
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sc__TranslateDataByteSwap.3 \
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sc__TranslateDataIn.3 \
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sc__TranslateDataOut.3 \
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sc__TwoBodyDerivInt.3 \
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sc__TwoBodyDerivIntV3.3 \
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sc__TwoBodyInt.3 \
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sc__TwoBodyIntV3.3 \
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sc__UnionShape.3 \
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sc__Units.3 \
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sc__UnrestrictedSCF.3 \
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sc__VDWShape.3 \
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sc__VWN1LCFunctional.3 \
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sc__VWN2LCFunctional.3 \
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sc__VWN3LCFunctional.3 \
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sc__VWN4LCFunctional.3 \
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sc__VWN5LCFunctional.3 \
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sc__VWNLCFunctional.3 \
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sc__Volume.3 \
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sc__Wavefunction.3 \
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sc__XalphaFunctional.3 \
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sc__intMessageGrp.3 \
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sc__mPW91XFunctional.3 \
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sc__scprintf.3
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18
science/mpqc/files/patch-::src::bin::mpqc::parse.yy
Normal file
18
science/mpqc/files/patch-::src::bin::mpqc::parse.yy
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@ -0,0 +1,18 @@
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--- src/bin/mpqc/parse.yy.orig Mon Nov 18 17:18:27 2002
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+++ src/bin/mpqc/parse.yy Mon Nov 18 17:18:43 2002
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@@ -117,6 +117,7 @@
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;
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molecule: molecule_options_list atoms
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+ ;
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atoms: atoms atom
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@@ -124,6 +125,7 @@
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atom: string string string string atom_options_list
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{ add_atom($1,$2,$3,$4); }
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+ ;
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atom_options_list:
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T_BEG_OPT atom_options T_END_OPT
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@ -6,17 +6,19 @@ massively parallel computers. Its design is object oriented, using the C++
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programming language.
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Capabilities
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Closed shell and general restricted open shell Hartree-Fock energies and
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o Closed shell and general restricted open shell Hartree-Fock energies and
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gradients
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Second order open shell perturbation theory (OPT2[2]) and Z-averaged
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o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
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perturbation theory (ZAPT2) energies.
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Second order closed shell Moller-Plesset perturbation theory energies and
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o Second order closed shell Moller-Plesset perturbation theory energies and
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gradients.
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Robust internal coordinate geometry optimizer that efficiently optimizes
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o Robust internal coordinate geometry optimizer that efficiently optimizes
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molecules with many degrees of freedom.
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You can also validate your mpqc binaries when you employ other settings by:
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% make validate >& validate.log &
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(it may take few days, though)
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For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
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or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
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WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
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