diff --git a/libraries/MDI_Library/MDI_Library.SlackBuild b/libraries/MDI_Library/MDI_Library.SlackBuild new file mode 100644 index 0000000000..86ce026601 --- /dev/null +++ b/libraries/MDI_Library/MDI_Library.SlackBuild @@ -0,0 +1,103 @@ +#!/bin/bash + +# Slackware build script for MDI_Library + +# Copyright 2024 Giancarlo Dessì, Cagliari, IT +# All rights reserved. +# +# Redistribution and use of this script, with or without modification, is +# permitted provided that the following conditions are met: +# +# 1. Redistributions of this script must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# THIS SOFTWARE IS PROVIDED BY THE AUTHOR "AS IS" AND ANY EXPRESS OR IMPLIED +# WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF +# MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO +# EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, +# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +# PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; +# OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, +# WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR +# OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF +# ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + +cd $(dirname $0) ; CWD=$(pwd) + +PRGNAM=MDI_Library +VERSION=${VERSION:-1.4.26} +BUILD=${BUILD:-1} +TAG=${TAG:-_SBo} +PKGTYPE=${PKGTYPE:-tgz} + +if [ -z "$ARCH" ]; then + case "$( uname -m )" in + i?86) ARCH=i586 ;; + arm*) ARCH=arm ;; + *) ARCH=$( uname -m ) ;; + esac +fi + +if [ ! -z "${PRINT_PACKAGE_NAME}" ]; then + echo "$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE" + exit 0 +fi + +TMP=${TMP:-/tmp/SBo} +PKG=$TMP/package-$PRGNAM +OUTPUT=${OUTPUT:-/tmp} + +if [ "$ARCH" = "i586" ]; then + SLKCFLAGS="-O2 -march=i586 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "i686" ]; then + SLKCFLAGS="-O2 -march=i686 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "x86_64" ]; then + SLKCFLAGS="-O2 -fPIC" + LIBDIRSUFFIX="64" +else + SLKCFLAGS="-O2" + LIBDIRSUFFIX="" +fi + +set -e + +rm -rf $PKG +mkdir -p $TMP $PKG $OUTPUT +cd $TMP +rm -rf $PRGNAM-$VERSION +tar xvf $CWD/$PRGNAM-$VERSION.tar.gz +cd $PRGNAM-$VERSION +chown -R root:root . +find -L . \ + \( -perm 777 -o -perm 775 -o -perm 750 -o -perm 711 -o -perm 555 \ + -o -perm 511 \) -exec chmod 755 {} \; -o \ + \( -perm 666 -o -perm 664 -o -perm 640 -o -perm 600 -o -perm 444 \ + -o -perm 440 -o -perm 400 \) -exec chmod 644 {} \; + +mkdir -p build +cd build + cmake \ + -DCMAKE_C_FLAGS:STRING="$SLKCFLAGS" \ + -DCMAKE_CXX_FLAGS:STRING="$SLKCFLAGS" \ + -DCMAKE_INSTALL_PREFIX=/usr \ + -DCMAKE_BUILD_TYPE=Release .. + make + make install/strip DESTDIR=$PKG +cd .. + +rm -f $PKG/{,usr/}lib${LIBDIRSUFFIX}/*.la + +find $PKG -print0 | xargs -0 file | grep -e "executable" -e "shared object" | grep ELF \ + | cut -f 1 -d : | xargs strip --strip-unneeded 2> /dev/null || true + +mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION +cp -a LICENSE README.md $PKG/usr/doc/$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 diff --git a/libraries/MDI_Library/MDI_Library.info b/libraries/MDI_Library/MDI_Library.info new file mode 100644 index 0000000000..4370cd8d8d --- /dev/null +++ b/libraries/MDI_Library/MDI_Library.info @@ -0,0 +1,10 @@ +PRGNAM="MDI_Library" +VERSION="1.4.26" +HOMEPAGE="https://github.com/MolSSI-MDI/MDI_Library" +DOWNLOAD="https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.26/MDI_Library-v1.4.26.tar.gz" +MD5SUM="3124bb85259471e2a53a891f04bf697a" +DOWNLOAD_x86_64="" +MD5SUM_x86_64="" +REQUIRES="openmpi" +MAINTAINER="Giancarlo Dessi" +EMAIL="slack@giand.it" diff --git a/libraries/MDI_Library/README b/libraries/MDI_Library/README new file mode 100644 index 0000000000..240b2dfa36 --- /dev/null +++ b/libraries/MDI_Library/README @@ -0,0 +1,9 @@ +MDI Library enables code interoperability via the MolSSI Driver +Interface (MDI). + +The MDI project, managed by the Molecular Sciences Software Institute, +provides a standardized API for fast, on-the-fly communication between +computational chemistry codes. This greatly simplifies the process of +implementing methods that require the cooperation of multiple software +packages and enables developers to write a single implementation that +works across many different codes. diff --git a/libraries/MDI_Library/slack-desc b/libraries/MDI_Library/slack-desc new file mode 100644 index 0000000000..a425336172 --- /dev/null +++ b/libraries/MDI_Library/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 ':' except on otherwise blank lines. + + |-----handy-ruler------------------------------------------------------| +MDI_Library: MDI_Library (library for code interoperability via MDI) +MDI_Library: +MDI_Library: The MolSSI Driver Interface (MDI) project provides a standardized API +MDI_Library: for fast, on-the-fly communication between computational chemistry +MDI_Library: codes. +MDI_Library: MDI_Library enables code interoperability via the MolSSI Driver +MDI_Library: Interface. +MDI_Library: +MDI_Library: Home page: https://molssi.org/ +MDI_Library: +MDI_Library: