From 8f557295a8c0ce9eb4c76ebfa90d85a6bfc1b4e9 Mon Sep 17 00:00:00 2001 From: Daniil Bratashov Date: Thu, 13 May 2010 00:57:20 +0200 Subject: academic/mpqc: Added to 13.0 repository --- academic/mpqc/README | 7 +++ academic/mpqc/mpqc-sclibdir_x86_64.patch | 21 ++++++++ academic/mpqc/mpqc.SlackBuild | 87 ++++++++++++++++++++++++++++++++ academic/mpqc/mpqc.info | 10 ++++ academic/mpqc/slack-desc | 19 +++++++ 5 files changed, 144 insertions(+) create mode 100644 academic/mpqc/README create mode 100644 academic/mpqc/mpqc-sclibdir_x86_64.patch create mode 100644 academic/mpqc/mpqc.SlackBuild create mode 100644 academic/mpqc/mpqc.info create mode 100644 academic/mpqc/slack-desc (limited to 'academic/mpqc') diff --git a/academic/mpqc/README b/academic/mpqc/README new file mode 100644 index 000000000000..e967d634fe29 --- /dev/null +++ b/academic/mpqc/README @@ -0,0 +1,7 @@ +MPQC is the Massively Parallel Quantum Chemistry Program. +It computes properties of atoms and molecules from first principles +using the time independent Schrödinger equation. Methods supported +are: HF, MP2 AND DFT for energies and gradients, OPT2 and ZAPT2 +for energies. + +MPQC requires blas and lapack. diff --git a/academic/mpqc/mpqc-sclibdir_x86_64.patch b/academic/mpqc/mpqc-sclibdir_x86_64.patch new file mode 100644 index 000000000000..7f6100a51af1 --- /dev/null +++ b/academic/mpqc/mpqc-sclibdir_x86_64.patch @@ -0,0 +1,21 @@ +diff -Nur mpqc-2.3.1.orig/configure mpqc-2.3.1/configure +--- mpqc-2.3.1.orig/configure 2006-03-22 13:13:52.000000000 -0600 ++++ mpqc-2.3.1/configure 2009-09-27 20:57:25.129509290 -0500 +@@ -2354,14 +2354,14 @@ + if test $exec_prefix = "NONE"; then + if test $prefix = "NONE"; then + scbindir=$ac_default_prefix/bin; +- sclibdir=$ac_default_prefix/lib; ++ sclibdir=$ac_default_prefix/lib64; + else + scbindir=$prefix/bin; +- sclibdir=$prefix/lib; ++ sclibdir=$prefix/lib64; + fi + else + scbindir=$exec_prefix/bin +- sclibdir=$exec_prefix/lib ++ sclibdir=$exec_prefix/lib64 + fi + + diff --git a/academic/mpqc/mpqc.SlackBuild b/academic/mpqc/mpqc.SlackBuild new file mode 100644 index 000000000000..e621a678662f --- /dev/null +++ b/academic/mpqc/mpqc.SlackBuild @@ -0,0 +1,87 @@ +#!/bin/sh + +# Slackware build script for mpqc + +# Written by Daniil Bratashov (dn2010@gmail.com) + +PRGNAM=mpqc +VERSION=${VERSION:-2.3.1} +ARCH=${ARCH:-i486} +BUILD=${BUILD:-2} +TAG=${TAG:-_SBo} + +CWD=$(pwd) +TMP=${TMP:-/tmp/SBo} +PKG=$TMP/package-$PRGNAM +OUTPUT=${OUTPUT:-/tmp} + +if [ "$ARCH" = "i486" ]; then + SLKCFLAGS="-O2 -march=i486 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "i686" ]; then + SLKCFLAGS="-O2 -march=i686 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "x86_64" ]; then + SLKCFLAGS="-O2 -fPIC" + LIBDIRSUFFIX="64" +fi + +set -e # Exit on most errors + +rm -rf $PKG +mkdir -p $TMP $PKG $OUTPUT +cd $TMP +rm -rf $PRGNAM-$VERSION +tar xvf $CWD/$PRGNAM-$VERSION.tar.bz2 +cd $PRGNAM-$VERSION +chown -R root:root . +find . \ + \( -perm 777 -o -perm 775 -o -perm 711 -o -perm 555 -o -perm 511 \) \ + -exec chmod 755 {} \; -o \ + \( -perm 666 -o -perm 664 -o -perm 600 -o -perm 444 -o -perm 440 -o -perm 400 \) \ + -exec chmod 644 {} \; + +# Fix configure's hardcoding of /usr/lib for the sclibdir +[ "$ARCH" = "x86_64" ] && patch -p1 < $CWD/mpqc-sclibdir_x86_64.patch + +CFLAGS="$SLKCFLAGS" \ +CXXFLAGS="$SLKCFLAGS" \ +./configure \ + --prefix=/usr \ + --libdir=/usr/lib${LIBDIRSUFFIX} \ + --sysconfdir=/etc \ + --localstatedir=/var \ + --mandir=/usr/man \ + --disable-static \ + --enable-shared \ + --build=$ARCH-slackware-linux + +make CFLAGS="-O2 -fPIC" CXXFLAGS="-O2 -fPIC" +make installroot=$PKG install +make installroot=$PKG install_devel +make -C doc +make -C doc installroot=$PKG install_man + +( cd $PKG + find . | xargs file | grep "executable" | grep ELF | cut -f 1 -d : | \ + xargs strip --strip-unneeded 2> /dev/null || true + find . | xargs file | grep "shared object" | grep ELF | cut -f 1 -d : | \ + xargs strip --strip-unneeded 2> /dev/null +) + +( cd $PKG/usr/man + find . -type f -exec gzip -9 {} \; + for i in $( find . -type l ) ; do ln -s $( readlink $i ).gz $i.gz ; rm $i ; done +) + +mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION +cp -a \ + CHANGES CITATION COPYING COPYING.LIB LICENSE README \ + $PKG/usr/doc/$PRGNAM-$VERSION +cat $CWD/$PRGNAM.SlackBuild > $PKG/usr/doc/$PRGNAM-$VERSION/$PRGNAM.SlackBuild + +mkdir -p $PKG/install +cat $CWD/slack-desc > $PKG/install/slack-desc + +cd $PKG +/sbin/makepkg -l y -c n $OUTPUT/$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.${PKGTYPE:-tgz} diff --git a/academic/mpqc/mpqc.info b/academic/mpqc/mpqc.info new file mode 100644 index 000000000000..84cd304f0785 --- /dev/null +++ b/academic/mpqc/mpqc.info @@ -0,0 +1,10 @@ +PRGNAM="mpqc" +VERSION="2.3.1" +HOMEPAGE="http://www.mpqc.org/" +DOWNLOAD="http://downloads.sourceforge.net/mpqc/mpqc-2.3.1.tar.bz2" +MD5SUM="2f9b4f7487387730d78066a53764f848" +DOWNLOAD_x86_64="" +MD5SUM_x86_64="" +MAINTAINER="Daniil Bratashov" +EMAIL="dn2010@gmail.com" +APPROVED="rworkman" diff --git a/academic/mpqc/slack-desc b/academic/mpqc/slack-desc new file mode 100644 index 000000000000..83fc628ee09c --- /dev/null +++ b/academic/mpqc/slack-desc @@ -0,0 +1,19 @@ +# HOW TO EDIT THIS FILE: +# The "handy ruler" below makes it easier to edit a package description. Line +# up the first '|' above the ':' following the base package name, and the '|' on +# the right side marks the last column you can put a character in. You must make +# exactly 11 lines for the formatting to be correct. It's also customary to +# leave one space after the ':'. + + |-----handy-ruler------------------------------------------------------| +mpqc: mpqc (ab-initio quantum chemistry code) +mpqc: +mpqc: MPQC is the Massively Parallel Quantum Chemistry Program. +mpqc: It computes properties of atoms and molecules from first principles +mpqc: using the time independent Schrödinger equation. +mpqc: Methods supported are: HF, MP2 AND DFT for energies and gradients, +mpqc: OPT2 and ZAPT2 for energies. +mpqc: +mpqc: +mpqc: +mpqc: -- cgit v1.2.3