From owner-svn-ports-all@freebsd.org Sun Jan 14 19:32:52 2018 Return-Path: Delivered-To: svn-ports-all@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2001:1900:2254:206a::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id A8381EB27FC; Sun, 14 Jan 2018 19:32:52 +0000 (UTC) (envelope-from tijl@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 629406960A; Sun, 14 Jan 2018 19:32:52 +0000 (UTC) (envelope-from tijl@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id AB5782602C; Sun, 14 Jan 2018 19:32:51 +0000 (UTC) (envelope-from tijl@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id w0EJWp8Z011975; Sun, 14 Jan 2018 19:32:51 GMT (envelope-from tijl@FreeBSD.org) Received: (from tijl@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id w0EJWpH1011971; Sun, 14 Jan 2018 19:32:51 GMT (envelope-from tijl@FreeBSD.org) Message-Id: <201801141932.w0EJWpH1011971@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: tijl set sender to tijl@FreeBSD.org using -f From: Tijl Coosemans Date: Sun, 14 Jan 2018 19:32:51 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r458994 - in head/science/mpqc: . files X-SVN-Group: ports-head X-SVN-Commit-Author: tijl X-SVN-Commit-Paths: in head/science/mpqc: . files X-SVN-Commit-Revision: 458994 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-all@freebsd.org X-Mailman-Version: 2.1.25 Precedence: list List-Id: SVN commit messages for the ports tree List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Sun, 14 Jan 2018 19:32:52 -0000 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 -.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_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="$LIBS -lpthread" --AC_TRY_LINK([#include ],[pthread_join(0,0);],[ --HAVE_PTHREAD=yes],[ --HAVE_PTHREAD=no --LIBS="$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="$LIBS -lpthreads" --AC_TRY_LINK([#include ],[pthread_join(0,0);],[ --HAVE_PTHREAD=yes],[ --HAVE_PTHREAD=no --LIBS="$LIBSSAV"]) --AC_LANG_RESTORE --fi -- -+for flag in -pthread -lpthreads -lpthread; do -+AC_MSG_CHECKING([for pthread_create using $flag]) -+ SAVELIBS="$LIBS" -+ LIBS="$flag $LIBS" -+ AC_TRY_LINK([#include ],[pthread_join(0,0);],[ -+ HAVE_PTHREAD=yes],[ -+ HAVE_PTHREAD=no]) -+ AC_MSG_RESULT([$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 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