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Date:      Sun, 14 Jan 2018 19:32:51 +0000 (UTC)
From:      Tijl Coosemans <tijl@FreeBSD.org>
To:        ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org
Subject:   svn commit: r458994 - in head/science/mpqc: . files
Message-ID:  <201801141932.w0EJWpH1011971@repo.freebsd.org>

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Author: tijl
Date: Sun Jan 14 19:32:51 2018
New Revision: 458994
URL: https://svnweb.freebsd.org/changeset/ports/458994

Log:
  - Patch configure instead of configure.in so USE_AUTOTOOLS can be removed.
  - Use upstream build system instead of do-build and do-install.
  - Rename DOCS option DOXYGEN.
  - Add EXAMPLES option.
  - Depend on MPICH 3 instead of 2.
  - Convert to USES=blaslapack.
  - Use more option helpers.
  - Update pkg-descr.

Added:
  head/science/mpqc/files/patch-configure
     - copied, changed from r458993, head/science/mpqc/files/patch-__configure.in
Deleted:
  head/science/mpqc/files/patch-__configure.in
Modified:
  head/science/mpqc/Makefile
  head/science/mpqc/pkg-descr
  head/science/mpqc/pkg-plist

Modified: head/science/mpqc/Makefile
==============================================================================
--- head/science/mpqc/Makefile	Sun Jan 14 19:24:40 2018	(r458993)
+++ head/science/mpqc/Makefile	Sun Jan 14 19:32:51 2018	(r458994)
@@ -3,114 +3,82 @@
 
 PORTNAME=	mpqc
 PORTVERSION=	2.3.1
-PORTREVISION=	30
+PORTREVISION=	31
 CATEGORIES=	science parallel
 MASTER_SITES=	SF
 
 MAINTAINER=	ports@FreeBSD.org
-COMMENT=	Massively Parallel Quantum Computing library and program
+COMMENT=	Massively Parallel Quantum Chemistry Program
 
 LIB_DEPENDS=	libint.so:science/libint
 
 GNU_CONFIGURE=	yes
-USES=		fortran gmake libtool perl5 shebangfix tar:bzip2
+CONFIGURE_ARGS=	--enable-production \
+		--enable-shared \
+		--with-cc-optflags="${CFLAGS}" \
+		--with-cxx-optflags="${CXXFLAGS}" \
+		--with-sc-datadir=${DATADIR}
+LIBS+=		-Wl,--as-needed -lexecinfo -Wl,--no-as-needed
+ALL_TARGET=	default
+INSTALL_TARGET=	install install_devel
+DESTDIRNAME=	installroot
+USES=		fortran gmake libtool localbase perl5 shebangfix tar:bzip2
 SHEBANG_FILES=	src/bin/mpqc/ccarunproc src/bin/mpqc/mpqcrunproc
-USE_AUTOTOOLS=	autoconf
 USE_LDCONFIG=	yes
 
-CONFIGURE_ARGS+=--with-cc=${CC} \
-		--with-cxx=${CXX} \
-		--with-f77=${FC} \
-		--with-include="-I${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}
-
-OPTIONS_DEFINE=		DOCS ATLAS ICC MPICH OPTIFLAGS
+OPTIONS_DEFINE=		ATLAS DOXYGEN EXAMPLES ICC MPICH OPTIFLAGS
+OPTIONS_DEFAULT=	DOXYGEN
 OPTIONS_SUB=		yes
 
 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
+MPICH_DESC=		Parallel processing support via MPICH
 OPTIFLAGS_DESC=		Build with optimized flags
 
+ATLAS_USES=		blaslapack:atlas
+ATLAS_USES_OFF=		blaslapack:netlib
+DOXYGEN_CONFIGURE_ENABLE=doxygen-man
+DOXYGEN_BUILD_DEPENDS=	doxygen:devel/doxygen \
+			dot:graphics/graphviz
 ICC_BUILD_DEPENDS=	${LOCALBASE}/intel_cc_80/bin/icc:lang/icc
-MPICH_LIB_DEPENDS=	libmpich.so:net/mpich2
-DOCS_BUILD_DEPENDS=	doxygen:devel/doxygen \
-			dot:graphics/graphviz \
-			${LOCALBASE}/bin/gsed:textproc/gsed
-DOCS_USE=		TEX=latex:build
+MPICH_CONFIGURE_ENABLE=	parallel
+MPICH_LIB_DEPENDS=	libmpi.so.12:net/mpich
+OPTIFLAGS_CFLAGS=	-ffast-math
+OPTIFLAGS_CXXFLAGS=	-ffast-math
 
 .include <bsd.port.options.mk>
 
-.if ${PORT_OPTIONS:MATLAS}
-LIB_DEPENDS+=	libatlas.so:math/atlas
-BLAS=		-lf77blas
-LAPACK=		-lalapack -lcblas
-.else
-LIB_DEPENDS+=	libblas.so:math/blas
-LIB_DEPENDS+=	liblapack.so:math/lapack
-BLAS=		-lblas
-LAPACK=		-llapack
-.endif
-
 .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
-CONFIGURE_ARGS+=--with-libs="-lsvml"
+LIBS+=		-lsvml
 .endif
 
-.if ${PORT_OPTIONS:MMPICH}
-CONFIGURE_ARGS+=--enable-always-use-mpi
-CONFIGURE_ENV+=	PTHREAD_LIBS=-lpthread
-.endif
+post-patch:
+	@${REINPLACE_CMD} \
+		-e 's/-lblas/${BLASLIB}/' -e 's/-llapack/${LAPACKLIB}/' \
+		-e 's/pthread_join(0,0)/pthread_create(0,0,0,0)/' \
+		${WRKSRC}/configure
 
-.if ${PORT_OPTIONS:MOPTIFLAGS}
-CFLAGS+=	-O2 -ffast-math
-CXXFLAGS+=	-O2 -ffast-math
-.endif
+do-build-DOXYGEN-on:
+	@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS})
 
-do-build:
-	(cd ${WRKSRC} && ${MAKE_CMD})
+do-install-DOXYGEN-on:
+	@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
+		install install_man)
+	${MV} ${STAGEDIR}${PREFIX}/html ${STAGEDIR}${DOCSDIR}
 
-do-build-DOCS-on:
-	(cd ${WRKSRC}/doc && ${MAKE_CMD})
-	${RM} ${WRKSRC}/doc/man/man1/_*
-	${RM} ${WRKSRC}/doc/man/man3/_*
+do-install-EXAMPLES-on:
+	@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
+		install_samples)
+	${MV} ${STAGEDIR}${PREFIX}/examples/mp2 ${STAGEDIR}${EXAMPLESDIR}
+	${RMDIR} ${STAGEDIR}${PREFIX}/examples
 
-do-install:
-	${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)
+post-install:
 	(cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls)
 	${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
-	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)
-	(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 -empty | \
-	   ${SORT} -r | ${SED} -e 's/^/@dir /g' >> ${TMPPLIST}
 
 validate:
 	(cd ${WRKSRC}/src/bin/mpqc/validate && \

Copied and modified: head/science/mpqc/files/patch-configure (from r458993, head/science/mpqc/files/patch-__configure.in)
==============================================================================
--- head/science/mpqc/files/patch-__configure.in	Sun Jan 14 19:24:40 2018	(r458993, copy source)
+++ head/science/mpqc/files/patch-configure	Sun Jan 14 19:32:51 2018	(r458994)
@@ -1,183 +1,50 @@
---- configure.in.orig	2006-03-22 19:04:54.000000000 +0100
-+++ configure.in	2010-10-28 00:09:59.000000000 +0200
-@@ -349,6 +349,31 @@
+--- configure.orig	2006-03-22 19:13:52 UTC
++++ configure
+@@ -2268,14 +2268,12 @@ echo Using FORTRAN runtime libraries: $withval
  
- ac_default_prefix="/usr/local/mpqc/$SC_VERSION"
+ fi;
  
-+AC_ARG_WITH(blas,
-+[  --with-blas             Gives BLAS name you use(e.g., -lblas).],
-+BLASNAME=$withval
-+)
-+
-+AC_ARG_WITH(lapack,
-+[  --with-lapack           Gives LAPACK name you use(e.g., -llapack).],
-+LAPACKNAME=$withval
-+)
-+
-+AC_ARG_WITH(cxxoptflags,
-+[  --with-cxxoptflags      Gives the C++ compiler optimization flags to use.],
-+CXXOPTFLAGS=$withval
-+)
-+
-+AC_ARG_WITH(ccoptflags,
-+[  --with-ccoptflags       Gives the C compiler optimization flags to use.],
-+CCOPTFLAGS=$withval
-+)
-+
-+AC_ARG_WITH(f77optflags,
-+[  --with-f77optflags      Gives the FORTRAN 77 optimization compiler flags to use.],
-+F77OPTFLAGS=$withval
-+)
-+
- AC_ARG_WITH(cc,
- [  --with-cc               Gives the name of the C compiler to use.],
- CC=$withval
-@@ -488,7 +513,7 @@
-   CCA_CHEM_CONFIG=$withval
-   echo Using cca-chem-config: $withval
- ],[
--  if test "$components" == "yes"; then
-+  if test "$components" = "yes"; then
-     AC_PATH_PROG(CCA_CHEM_CONFIG,cca-chem-config,"not-found")
-   fi
- ]
-@@ -736,6 +761,23 @@
-   ;;
- esac
+-LDFLAGS=
+ LIBDIRS=
  
-+if test "$CCOPTFLAGS" = NONE; then
-+else
-+   echo "overrides the cc optimization flag with $CCOPTFLAGS"
-+   COPTIONS_OPT="$CCOPTFLAGS"
-+fi
-+if test "$CXXOPTFLAGS" = NONE; then
-+else
-+   echo "overrides the c++ optimization flag with $CXXOPTFLAGS"
-+   CXXOPTIONS_OPT="$CXXOPTFLAGS"
-+fi
-+
-+if test "$F77OPTFLAGS" = NONE; then
-+else
-+   echo "overrides the Fortran 77 optimization flag with $F77OPTFLAGS"
-+   F77OPTIONS_OPT="$F77OPTFLAGS"
-+fi
-+
- dnl -- special architecture options --
+ # Check whether --with-libdirs or --without-libdirs was given.
+ if test "${with_libdirs+set}" = set; then
+   withval="$with_libdirs"
+   LIBDIRS=$withval
+-LDFLAGS=$withval
+ echo Using extra library directories: $withval
  
- case $target_cpu in
-@@ -747,7 +789,7 @@
+ fi;
+@@ -2290,7 +2288,7 @@ if test "${with_cca_chem_config+set}" = set; then
+ 
+ else
+ 
+-  if test "$components" == "yes"; then
++  if test "$components" = "yes"; then
+     # Extract the first word of "cca-chem-config", so it can be a program name with args.
+ set dummy cca-chem-config; ac_word=$2
+ echo "$as_me:$LINENO: checking for $ac_word" >&5
+@@ -5207,7 +5205,7 @@ case $target_cpu in
       ;;
  esac
  
 -if test X$GXX == Xyes; then
 +if test X$GXX = Xyes; then
-   AC_MSG_CHECKING([for C++ cpu tuning flag])
-   AC_LANG_SAVE
-   AC_LANG_CPLUSPLUS
-@@ -759,7 +801,7 @@
-   AC_MSG_RESULT($cxx_tuneflag)
+   echo "$as_me:$LINENO: checking for C++ cpu tuning flag" >&5
+ echo $ECHO_N "checking for C++ cpu tuning flag... $ECHO_C" >&6
+ 
+@@ -5265,7 +5263,7 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
+ echo "${ECHO_T}$cxx_tuneflag" >&6
  fi
  
 -if test X$GCC == Xyes; then
 +if test X$GCC = Xyes; then
-   AC_MSG_CHECKING([for C cpu tuning flag])
+   echo "$as_me:$LINENO: checking for C cpu tuning flag" >&5
+ echo $ECHO_N "checking for C cpu tuning flag... $ECHO_C" >&6
    CFLAGS_SAV=$CFLAGS
-   CFLAGS="-mtune=$opt_target_cpu $CFLAGS_SAV"
-@@ -969,6 +1011,7 @@
- elif test $DEBUG = opt; then
-   CFLAGS="$COPTIONS_DBG $COPTIONS_OPT $COPTIONS_MISC"
-   CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_OPT $CXXOPTIONS_MISC"
-+  FFLAGS="$F77OPTIONS_OPT"
-   LDFLAGS="$LDFLAGS -g"
- else
-   CFLAGS="$COPTIONS_OPT $COPTIONS_MISC"
-@@ -1055,7 +1098,7 @@
-     char c[sizeof (long)];
-   } u;
-   u.l = 1;
--  exit (u.c[sizeof (long) - 1] == 1);
-+  exit (u.c[sizeof (long) - 1] = 1);
- }], sc_cv_c_bigendian=no, sc_cv_c_bigendian=yes,
- AC_MSG_ERROR([Could not determine endianness and cross compiling])
- )
-@@ -1073,47 +1116,28 @@
- dnl -- seems to be in libc on IRIX and we must generate a -lpthread in LIBS.
- if test "(" X$PARALLEL = Xyes -a X$THREADS != Xno ")" -o X$THREADS = Xyes; then
+@@ -28629,10 +28627,10 @@ ENABLESHARED=$enable_shared
  
--AC_MSG_CHECKING([pthreads])
--dnl see if posix threads are automatically linked ...
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no])
--AC_LANG_RESTORE
--
--dnl see if posix threads are in -lpthread
--if test $HAVE_PTHREAD = no; then
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--LIBS="$LIBS -lpthread"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no
--LIBS="$LIBSSAV"])
--AC_LANG_RESTORE
--fi
--
--dnl see if posix threads are in -lpthreads
--if test $HAVE_PTHREAD = no; then
--AC_LANG_SAVE
--AC_LANG_CPLUSPLUS
--LIBSSAV="$LIBS"
--LIBS="$LIBS -lpthreads"
--AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
--HAVE_PTHREAD=yes],[
--HAVE_PTHREAD=no
--LIBS="$LIBSSAV"])
--AC_LANG_RESTORE
--fi
--
-+for flag in -pthread -lpthreads -lpthread; do
-+AC_MSG_CHECKING([for pthread_create using $flag])
-+  SAVELIBS="$LIBS"
-+  LIBS="$flag $LIBS"
-+  AC_TRY_LINK([#include <pthread.h>],[pthread_join(0,0);],[
-+  HAVE_PTHREAD=yes],[
-+  HAVE_PTHREAD=no])
-+  AC_MSG_RESULT([$have_pthread])
-+      if test X$HAVE_PTHREAD = Xyes; then
-+      break
-+      fi
-+done
-+  
- AC_MSG_RESULT($HAVE_PTHREAD)
- fi
- if test X$HAVE_PTHREAD = Xyes; then
-   AC_DEFINE(HAVE_PTHREAD)
-   EXTRADEFINES="-D_REENTRANT $EXTRADEFINES"
-+  # Solaris requires -D_POSIX_PTHREAD_SEMANTICS
-+  if test x$uname = xSunOS; then
-+    PTHREAD_FLAGS="$PTHREAD_FLAGS -D_POSIX_PTHREAD_SEMANTICS"
-+  fi
-   AC_CHECK_FUNC(pthread_attr_getstacksize)
-   AC_CHECK_FUNC(pthread_attr_setstacksize)
-   AC_CHECK_FUNC(pthread_attr_setscope)
-@@ -1165,7 +1189,8 @@
-       AC_CHECK_LIB(mpi,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpi $LIBS"])
-     fi
-     if test "$HAVE_MPI" = no; then
--      AC_CHECK_LIB(mpich,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpich $LIBS"])
-+      LIBS="-lmpl $PTHREAD_LIBS $LIBS"
-+      AC_CHECK_LIB(mpich,MPI_Init,[HAVE_MPI=yes;LIBS="-lmpich -lmpl $PTHREAD_LIBS $LIBS"])
-     fi
-   fi
-   if test X$HAVE_MPI = Xyes; then
-@@ -1769,10 +1794,10 @@
  
- dnl --------- CCA component configuration ---------
  
 -if test $components == "yes"; then
 +if test $components = "yes"; then
@@ -186,6 +53,28 @@
 -     test $HAVE_MPIPP == "no"; then
 +  if test $HAVE_MPI = "yes" &&
 +     test $HAVE_MPIPP = "no"; then
-     AC_MSG_ERROR([libmpi++ needed for mpi cca components])
-   fi
+     { { echo "$as_me:$LINENO: error: libmpi++ needed for mpi cca components" >&5
+ echo "$as_me: error: libmpi++ needed for mpi cca components" >&2;}
+    { (exit 1); exit 1; }; }
+@@ -28808,10 +28806,10 @@ echo "$as_me: WARNING: Ccaffeine not configured for MP
  
+ 
+ 
+-  if test $ENABLE_PYTHON == "yes"; then
++  if test $ENABLE_PYTHON = "yes"; then
+     # check for babel python
+     BABEL_PYTHON_ENABLE=`$BABEL_CONFIG --query-var=SUPPORT_PYTHON`
+-    if test $BABEL_PYTHON_ENABLE == "false"; then
++    if test $BABEL_PYTHON_ENABLE = "false"; then
+       { { echo "$as_me:$LINENO: error: Babel not properly configured for python" >&5
+ echo "$as_me: error: Babel not properly configured for python" >&2;}
+    { (exit 1); exit 1; }; }
+@@ -28846,7 +28844,7 @@ echo "$as_me: error: Ccaffeine not properly configured
+   echo -e "ccafe bin:\n  $CCAFE_BIN"
+   echo -e "ccafe python enabled:\n  $CCAFE_PYTHON_ENABLE"
+   echo -e "ccafe mpi enabled\n  $CCAFE_MPI_ENABLE"
+-  if test $CCAFE_MPI_ENABLE == "yes"; then
++  if test $CCAFE_MPI_ENABLE = "yes"; then
+     echo -e "ccafe mpi include:\n  $CCAFE_MPI_INCLUDE"
+     echo -e "ccafe mpi lib:\n  $CCAFE_MPI_LIB"
+     echo -e "ccafe mpi bin:\n  $CCAFE_MPI_BIN"

Modified: head/science/mpqc/pkg-descr
==============================================================================
--- head/science/mpqc/pkg-descr	Sun Jan 14 19:24:40 2018	(r458993)
+++ head/science/mpqc/pkg-descr	Sun Jan 14 19:32:51 2018	(r458994)
@@ -1,18 +1,28 @@
 MPQC is the Massively Parallel Quantum Chemistry Program. It computes
 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  C++.
+independent Schrödinger equation. It runs on a wide range of architectures
+ranging from single many-core computers to massively parallel computers.
+Its design is object oriented, using the C++ programming language.
 
 Capabilities
-o Closed shell and general restricted open shell Hartree-Fock energies and
-  gradients
-o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
+* Closed shell, unrestricted and general restricted open shell Hartree-Fock
+  energies and gradients.
+* Closed shell, unrestricted and general restricted open shell density
+  functional theory energies and gradients.
+* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
   perturbation theory (ZAPT2) energies.
-o Second order closed shell Moller-Plesset perturbation theory energies and
+* Second order closed shell Møller-Plesset perturbation theory energies and
   gradients.
-o Robust internal coordinate geometry optimizer that efficiently optimizes
-  molecules with many degrees of freedom.
+* Second order Møller-Plesset perturbation theory including an R12/F12
+  correlation factor. Energies of closed- and open-shell systems are
+  supported.
+* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
+  Psi3 code and via native (experimental) implementation.
+* Explicitly-correlated multireference methods (MRCI, CASPT2) via
+  interfaces to GAMESS and MOLCAS codes.
+* Robust internal coordinate geometry optimizer that efficiently optimizes
+  molecules with many degrees of freedom. Nearly arbitrary internal
+  coordinate constraints can be handled.
 
 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 Jan 14 19:24:40 2018	(r458993)
+++ head/science/mpqc/pkg-plist	Sun Jan 14 19:32:51 2018	(r458994)
@@ -426,651 +426,6295 @@ 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
-%%DOCS%%man/man1/sc-config.1.gz
-%%DOCS%%man/man1/sc-libtool.1.gz
-%%DOCS%%man/man1/sc-mkf77sym.1.gz
-%%DOCS%%man/man1/scls.1.gz
-%%DOCS%%man/man1/scpr.1.gz
-%%DOCS%%man/man3/LocalHSOSContribution.3.gz
-%%DOCS%%man/man3/LocalHSOSEnergyContribution.3.gz
-%%DOCS%%man/man3/LocalHSOSGradContribution.3.gz
-%%DOCS%%man/man3/MPQC_CartesianIterCCA.3.gz
-%%DOCS%%man/man3/TCPClientConnection.3.gz
-%%DOCS%%man/man3/TCPIOSocket.3.gz
-%%DOCS%%man/man3/TCPServerConnection.3.gz
-%%DOCS%%man/man3/TCPServerSocket.3.gz
-%%DOCS%%man/man3/TCPSocket.3.gz
-%%DOCS%%man/man3/Taylor_Fjt_Eval.3.gz
-%%DOCS%%man/man3/YYSTYPE.3.gz
-%%DOCS%%man/man3/errno_exception.3.gz
-%%DOCS%%man/man3/point.3.gz
-%%DOCS%%man/man3/sc_ALevelShift.3.gz
-%%DOCS%%man/man3/sc_ARMCIMemoryGrp.3.gz
-%%DOCS%%man/man3/sc_AVLMap.3.gz
-%%DOCS%%man/man3/sc_AVLMapNode.3.gz
-%%DOCS%%man/man3/sc_AVLMap_iterator.3.gz
-%%DOCS%%man/man3/sc_AVLSet.3.gz
-%%DOCS%%man/man3/sc_AVLSet_iterator.3.gz
-%%DOCS%%man/man3/sc_AccResult.3.gz
-%%DOCS%%man/man3/sc_AccResultInfo.3.gz
-%%DOCS%%man/man3/sc_AccumEffectiveH.3.gz
-%%DOCS%%man/man3/sc_AccumH.3.gz
-%%DOCS%%man/man3/sc_AccumHNull.3.gz
-%%DOCS%%man/man3/sc_ActiveMsgMemoryGrp.3.gz
-%%DOCS%%man/man3/sc_AggregateKeyVal.3.gz
-%%DOCS%%man/man3/sc_AlgorithmException.3.gz
-%%DOCS%%man/man3/sc_AngularIntegrator.3.gz
-%%DOCS%%man/man3/sc_AnimatedObject.3.gz
-%%DOCS%%man/man3/sc_Appearance.3.gz
-%%DOCS%%man/man3/sc_AssignedKeyVal.3.gz
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