academic/mpqc: Added to 13.0 repository

5 files changed, 144 insertions, 0 deletions

diff --git a/academic/mpqc/README b/academic/mpqc/README
new file mode 100644
index 0000000000..e967d634fe
--- /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 0000000000..7f6100a51a
--- /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 0000000000..e621a67866
--- /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 0000000000..84cd304f07
--- /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 0000000000..83fc628ee0
--- /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: