Fix the problem mpqc and mpqc-mpich port

produces two identical packages.

science/mpqc/Makefile

@@ -6,30 +6,69 @@
 #
 
 PORTNAME=	mpqc
-PORTVERSION=	2.1.1
+PORTVERSION=	2.1.2
 CATEGORIES=	science
 MASTER_SITES=	http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
+DISTFILES=      mpqc-${PORTVERSION}.tar.gz mpqc-val-2.1.0.tar.gz
+.if !defined(NOPORTDOCS)
+DISTFILES+= mpqc-man-${PORTVERSION}.tar.gz mpqc-html-${PORTVERSION}.tar.gz
+.endif
 
-MAINTAINER=	chat95@mbox.kyoto-inet.or.jp
+MAINTAINER=	maho@FreeBSD.org
 
 LIB_DEPENDS=	lapack:${PORTSDIR}/math/lapack \
 		atlas:${PORTSDIR}/math/atlas
 
+.include <bsd.port.pre.mk>
+
 USE_BISON=	yes
 USE_AUTOCONF=	yes
-CONFIGURE_ARGS=	--with-libdirs=-L${PREFIX}/lib \
+CONFIGURE_ARGS=	--with-cc=${CC} \
+		--with-cxx=${CXX} \
+		--with-f77=${F77} \
+		--with-libdirs=-L${LOCALBASE}/lib \
 		--with-blas="-lf77blas -latlas" \
 		--with-lapack="-lalapack -lcblas" \
 		--with-coptflags="${CFLAGS}" \
-		--with-cxxoptflags="${CFLAGS}" \
+		--with-cxxoptflags="${CXXFLAGS}" \
 		--with-f77optflags="${FFLAGS}"
 USE_PERL5=	yes
 USE_GMAKE=	yes
 ALL_TARGET=	# empty
+MPQC_COMMAND=	${PREFIX}/bin/mpqc
+
+.include "${.CURDIR}/files/manpages"
 
 pre-configure:
 	@${ECHO} "You can override and CFLAGS on the command line."
 	@${ECHO} "Following is a recommended one."
 	@${ECHO} "make CFLAGS=\"-malign-double -fexpensive-optimizations -O4 -ffast-math -funroll-loops\""
 
-.include <bsd.port.mk>
+do-install:
+	@cd ${WRKSRC} ; ${GMAKE} install
+	@cd ${WRKSRC} ; ${GMAKE} install_devel
+	@cd ${WRKDIR}/${PORTNAME}-man-${PORTVERSION}/man3/ ; ${TAR} -chf - . | \
+		${TAR} -xf - -C ${PREFIX}/man/man3/
+	@${MKDIR} ${PREFIX}/share/mpqc/ref
+	@cd ${WRKDIR}/ref/ && ${TAR} -chf - . | \
+		${TAR} -xf - -C ${PREFIX}/share/mpqc/ref
+
+post-install:
+.if !defined(NOPORTDOCS)
+	@${MKDIR} ${PREFIX}/share/doc/mpqc
+	@cd ${WRKDIR}/${PORTNAME}-html-${PORTVERSION} && ${TAR} -chf - . | \
+		${TAR} -xf - -C ${PREFIX}/share/doc/mpqc/
+.endif
+
+validate:   # it takes few days
+	@cd ${WRKSRC}/src/bin/mpqc/validate ; ${RM} -f ref ; ${LN} -s ${WRKSRC}/../ref .
+	@cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} inputs
+	@cd ${WRKSRC}/src/bin/mpqc/validate ; \
+	for i in run/*.in ; \
+	do \
+	${ECHO} "Now calculating `basename $$i`"; \
+	${MPQC_COMMAND} $$i > $${i%.in}.out ; \
+	done
+	@cd ${WRKSRC}/src/bin/mpqc/validate ; ${GMAKE} check
+
+.include <bsd.port.post.mk>

science/mpqc/distinfo

@@ -1 +1,4 @@
-MD5 (mpqc-2.1.1.tar.gz) = 0294566b7c227a1c41990862e58e9e4d
+MD5 (mpqc-2.1.2.tar.gz) = 37c9926b5e4bfadefa0ffb07033763f4
+MD5 (mpqc-val-2.1.0.tar.gz) = 6bc61c91288d2e45c170542079b60405
+MD5 (mpqc-man-2.1.2.tar.gz) = 856749d3f5b65041228b442441baefe9
+MD5 (mpqc-html-2.1.2.tar.gz) = 5b474ba2f49d7a106fd6e0e98b47c373

science/mpqc/files/manpages

@@ -0,0 +1,232 @@
+MAN3= \
+sc__AccResult.3 \
+sc__AccResultInfo.3 \
+sc__ActiveMsgMemoryGrp.3 \
+sc__AngularIntegrator.3 \
+sc__AtomInfo.3 \
+sc__BFGSUpdate.3 \
+sc__BcastState.3 \
+sc__BcastStateInBin.3 \
+sc__BcastStateRecv.3 \
+sc__BcastStateSend.3 \
+sc__Becke88XFunctional.3 \
+sc__BeckeIntegrationWeight.3 \
+sc__BendSimpleCo.3 \
+sc__CLHF.3 \
+sc__CLSCF.3 \
+sc__CartMolecularCoor.3 \
+sc__CartesianIter.3 \
+sc__CharacterTable.3 \
+sc__ClassDesc.3 \
+sc__ClassKey.3 \
+sc__Compute.3 \
+sc__ConnollyShape.3 \
+sc__Convergence.3 \
+sc__CorrelationTable.3 \
+sc__DFPUpdate.3 \
+sc__DIIS.3 \
+sc__Debugger.3 \
+sc__DenFunctional.3 \
+sc__DenIntegrator.3 \
+sc__DerivCenters.3 \
+sc__DescribedClass.3 \
+sc__DiagSCMatrix.3 \
+sc__DiscreteConnollyShape.3 \
+sc__DistSCMatrixKit.3 \
+sc__DistShellPair.3 \
+sc__EFCOpt.3 \
+sc__EulerMaclaurinRadialIntegrator.3 \
+sc__ExEnv.3 \
+sc__FinDispMolecularHessian.3 \
+sc__ForceLink.3 \
+sc__ForceLinkBase.3 \
+sc__Function.3 \
+sc__G96XFunctional.3 \
+sc__GaussLegendreAngularIntegrator.3 \
+sc__GaussianBasisSet.3 \
+sc__GaussianBasisSet__ValueData.3 \
+sc__GaussianShell.3 \
+sc__HSOSHF.3 \
+sc__HSOSSCF.3 \
+sc__HessianUpdate.3 \
+sc__ISphericalTransform.3 \
+sc__Identifier.3 \
+sc__Identity.3 \
+sc__IdentityTransform.3 \
+sc__Int1eV3.3 \
+sc__Int2eV3.3 \
+sc__IntCoor.3 \
+sc__IntCoorGen.3 \
+sc__IntMolecularCoor.3 \
+sc__Integral.3 \
+sc__IntegralV3.3 \
+sc__IntegrationWeight.3 \
+sc__IrreducibleRepresentation.3 \
+sc__KeyVal.3 \
+sc__LSDACFunctional.3 \
+sc__LYPCFunctional.3 \
+sc__LebedevLaikovIntegrator.3 \
+sc__LinIPSimpleCo.3 \
+sc__LinOPSimpleCo.3 \
+sc__LineOpt.3 \
+sc__LocalSCMatrixKit.3 \
+sc__MBPT2.3 \
+sc__MPIMessageGrp.3 \
+sc__MTMPIMemoryGrp.3 \
+sc__MemoryGrp.3 \
+sc__MemoryGrpBuf.3 \
+sc__MessageGrp.3 \
+sc__MolecularCoor.3 \
+sc__MolecularEnergy.3 \
+sc__MolecularFormula.3 \
+sc__MolecularFrequencies.3 \
+sc__Molecule.3 \
+sc__MsgMemoryGrp.3 \
+sc__MsgStateBufRecv.3 \
+sc__MsgStateRecv.3 \
+sc__MsgStateSend.3 \
+sc__NCAccResult.3 \
+sc__NCResult.3 \
+sc__NElFunctional.3 \
+sc__NonlinearTransform.3 \
+sc__OneBodyDerivInt.3 \
+sc__OneBodyDerivIntV3.3 \
+sc__OneBodyInt.3 \
+sc__OneBodyIntV3.3 \
+sc__OneBodyWavefunction.3 \
+sc__Optimize.3 \
+sc__P86CFunctional.3 \
+sc__PBECFunctional.3 \
+sc__PBEXFunctional.3 \
+sc__PW86XFunctional.3 \
+sc__PW91CFunctional.3 \
+sc__PW91XFunctional.3 \
+sc__PW92LCFunctional.3 \
+sc__PZ81LCFunctional.3 \
+sc__ParentClass.3 \
+sc__ParentClasses.3 \
+sc__ParsedKeyVal.3 \
+sc__PointGroup.3 \
+sc__PointInputData.3 \
+sc__PointOutputData.3 \
+sc__PowellUpdate.3 \
+sc__ProcMemoryGrp.3 \
+sc__ProcMessageGrp.3 \
+sc__ProcThreadGrp.3 \
+sc__PsiCCSD.3 \
+sc__PsiCCSD_T.3 \
+sc__PsiCLHF.3 \
+sc__PsiExEnv.3 \
+sc__PsiFile11.3 \
+sc__PsiHSOSHF.3 \
+sc__PsiInput.3 \
+sc__PsiSCF.3 \
+sc__PsiUHF.3 \
+sc__PsiWavefunction.3 \
+sc__PthreadThreadGrp.3 \
+sc__PumaThreadGrp.3 \
+sc__QNewtonOpt.3 \
+sc__RadialAngularIntegrator.3 \
+sc__RadialIntegrator.3 \
+sc__RedundMolecularCoor.3 \
+sc__RedundantCartesianIter.3 \
+sc__RedundantCartesianSubIter.3 \
+sc__Ref.3 \
+sc__RefBase.3 \
+sc__RefCount.3 \
+sc__RefDiagSCMatrix.3 \
+sc__RefSCDimension.3 \
+sc__RefSCMatrix.3 \
+sc__RefSCVector.3 \
+sc__RefSymmSCMatrix.3 \
+sc__ReplSCMatrixKit.3 \
+sc__Result.3 \
+sc__ResultInfo.3 \
+sc__SCBlockInfo.3 \
+sc__SCDimension.3 \
+sc__SCElementOp.3 \
+sc__SCElementOp2.3 \
+sc__SCElementOp3.3 \
+sc__SCExtrapData.3 \
+sc__SCExtrapError.3 \
+sc__SCF.3 \
+sc__SCFormIO.3 \
+sc__SCMatrix.3 \
+sc__SCMatrixBlock.3 \
+sc__SCMatrixBlockIter.3 \
+sc__SCMatrixDiagBlock.3 \
+sc__SCMatrixDiagSubBlock.3 \
+sc__SCMatrixKit.3 \
+sc__SCMatrixLTriBlock.3 \
+sc__SCMatrixLTriSubBlock.3 \
+sc__SCMatrixRectBlock.3 \
+sc__SCMatrixRectSubBlock.3 \
+sc__SCMatrixSubblockIter.3 \
+sc__SCVector.3 \
+sc__SCVectorSimpleBlock.3 \
+sc__SCVectorSimpleSubBlock.3 \
+sc__SOBasis.3 \
+sc__SOTransform.3 \
+sc__SOTransformFunction.3 \
+sc__SOTransformShell.3 \
+sc__SSAccResult.3 \
+sc__SavableState.3 \
+sc__SavableStateProxy.3 \
+sc__ScaledTorsSimpleCo.3 \
+sc__SelfConsistentExtrapolation.3 \
+sc__SetIntCoor.3 \
+sc__Shape.3 \
+sc__ShellRotation.3 \
+sc__ShmMemoryGrp.3 \
+sc__ShmMessageGrp.3 \
+sc__SimpleCo.3 \
+sc__SlaterXFunctional.3 \
+sc__SphericalTransform.3 \
+sc__SphericalTransformComponent.3 \
+sc__SphericalTransformIter.3 \
+sc__StateIn.3 \
+sc__StateInBin.3 \
+sc__StateInFile.3 \
+sc__StateInText.3 \
+sc__StateOut.3 \
+sc__StateOutBin.3 \
+sc__StateOutFile.3 \
+sc__StateOutText.3 \
+sc__StateRecv.3 \
+sc__StateSend.3 \
+sc__StdDenFunctional.3 \
+sc__StreSimpleCo.3 \
+sc__SumDenFunctional.3 \
+sc__SumIntCoor.3 \
+sc__SymRep.3 \
+sc__SymmMolecularCoor.3 \
+sc__SymmSCMatrix.3 \
+sc__SymmetryOperation.3 \
+sc__Thread.3 \
+sc__ThreadGrp.3 \
+sc__ThreadLock.3 \
+sc__TorsSimpleCo.3 \
+sc__TranslateData.3 \
+sc__TranslateDataByteSwap.3 \
+sc__TranslateDataIn.3 \
+sc__TranslateDataOut.3 \
+sc__TwoBodyDerivInt.3 \
+sc__TwoBodyDerivIntV3.3 \
+sc__TwoBodyInt.3 \
+sc__TwoBodyIntV3.3 \
+sc__UnionShape.3 \
+sc__Units.3 \
+sc__UnrestrictedSCF.3 \
+sc__VDWShape.3 \
+sc__VWN1LCFunctional.3 \
+sc__VWN2LCFunctional.3 \
+sc__VWN3LCFunctional.3 \
+sc__VWN4LCFunctional.3 \
+sc__VWN5LCFunctional.3 \
+sc__VWNLCFunctional.3 \
+sc__Volume.3 \
+sc__Wavefunction.3 \
+sc__XalphaFunctional.3 \
+sc__intMessageGrp.3 \
+sc__mPW91XFunctional.3 \
+sc__scprintf.3

science/mpqc/files/patch-::src::bin::mpqc::parse.yy

@@ -0,0 +1,18 @@
+--- src/bin/mpqc/parse.yy.orig	Mon Nov 18 17:18:27 2002
++++ src/bin/mpqc/parse.yy	Mon Nov 18 17:18:43 2002
+@@ -117,6 +117,7 @@
+             ;
+ 
+ molecule:       molecule_options_list atoms
++            ;
+ 
+ atoms:          atoms atom
+             |
+@@ -124,6 +125,7 @@
+ 
+ atom:           string string string string atom_options_list
+                                                 { add_atom($1,$2,$3,$4); }
++            ;
+ 
+ atom_options_list:
+                 T_BEG_OPT atom_options T_END_OPT

science/mpqc/pkg-descr

@@ -6,17 +6,19 @@ massively parallel computers. Its design is object oriented, using the C++
 programming language.
 
 Capabilities
-
-Closed shell and general restricted open shell Hartree-Fock energies and
+o Closed shell and general restricted open shell Hartree-Fock energies and
 gradients
-
-Second order open shell perturbation theory (OPT2[2]) and Z-averaged
+o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
 perturbation theory (ZAPT2) energies.
-
-Second order closed shell Moller-Plesset perturbation theory energies and
+o Second order closed shell Moller-Plesset perturbation theory energies and
 gradients.
-
-Robust internal coordinate geometry optimizer that efficiently optimizes
+o Robust internal coordinate geometry optimizer that efficiently optimizes
 molecules with many degrees of freedom.
 
+You can also validate your mpqc binaries when you employ other settings by:
+% make validate >& validate.log &
+(it may take few days, though)
+For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
+or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
+
 WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/