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academic/NWChem: Added (High-Performance Computational Chemistry)
Signed-off-by: Willy Sudiarto Raharjo <willysr@slackbuilds.org>
This commit is contained in:
William PC
Willy Sudiarto Raharjo
parent
75843670d0
commit
4e895261ac
4 changed files with 214 additions and 0 deletions
170
academic/NWChem/NWChem.SlackBuild
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170
academic/NWChem/NWChem.SlackBuild
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#!/bin/bash
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# Slackware build script for NWChem
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# Copyright 2022 William PC - Seattle, USA
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# All rights reserved.
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#
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# Redistribution and use of this script, with or without modification, is
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# permitted provided that the following conditions are met:
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#
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# 1. Redistributions of this script must retain the above copyright
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# notice, this list of conditions and the following disclaimer.
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#
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# THIS SOFTWARE IS PROVIDED BY THE AUTHOR "AS IS" AND ANY EXPRESS OR IMPLIED
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# WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
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# MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO
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# EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
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# PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
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# OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
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# WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
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# OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
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# ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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cd $(dirname $0) ; CWD=$(pwd)
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PRGNAM=NWChem
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VERSION=${VERSION:-7.0.2}
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BUILD=${BUILD:-1}
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TAG=${TAG:-_SBo}
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PKGTYPE=${PKGTYPE:-tgz}
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SRCNAM="nwchem-$VERSION-release.revision-b9985dfa-srconly.2020-10-12"
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if [ -z "$ARCH" ]; then
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case "$( uname -m )" in
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i?86) ARCH=i586 ;;
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arm*) ARCH=arm ;;
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*) ARCH=$( uname -m ) ;;
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esac
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fi
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# If the variable PRINT_PACKAGE_NAME is set, then this script will report what
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# the name of the created package would be, and then exit. This information
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# could be useful to other scripts.
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if [ ! -z "${PRINT_PACKAGE_NAME}" ]; then
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echo "$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE"
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exit 0
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fi
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TMP=${TMP:-/tmp/SBo}
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PKG=$TMP/package-$PRGNAM
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OUTPUT=${OUTPUT:-/tmp}
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if [ "$ARCH" = "i586" ]; then
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SLKCFLAGS="-O2 -march=i586 -mtune=i686"
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LIBDIRSUFFIX=""
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elif [ "$ARCH" = "i686" ]; then
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SLKCFLAGS="-O2 -march=i686 -mtune=i686"
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LIBDIRSUFFIX=""
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elif [ "$ARCH" = "x86_64" ]; then
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SLKCFLAGS="-O2 -fPIC"
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LIBDIRSUFFIX="64"
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else
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SLKCFLAGS="-O2"
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LIBDIRSUFFIX=""
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fi
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set -e
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rm -rf $PKG
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mkdir -p $TMP $PKG $OUTPUT
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cd $TMP
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rm -rf nwchem-$VERSION
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tar xvf $CWD/$SRCNAM.tar.bz2
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cd nwchem-$VERSION
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chown -R root:root .
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find -L . \
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\( -perm 777 -o -perm 775 -o -perm 750 -o -perm 711 -o -perm 555 \
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-o -perm 511 \) -exec chmod 755 {} \; -o \
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\( -perm 666 -o -perm 664 -o -perm 640 -o -perm 600 -o -perm 444 \
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-o -perm 440 -o -perm 400 \) -exec chmod 644 {} \;
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case "$ARCH" in
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i?86) NWCHEM_ARCH=LINUX ;;
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armv7l) NWCHEM_ARCH=LINUX ;;
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aarch64) NWCHEM_ARCH=LINUX64 ;;
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*) NWCHEM_ARCH=LINUX64 ;;
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esac
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if [ "${BLAS:-no}" == "yes" ]; then
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BLASOPT="-lblas"
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LAPACK_LIB="/usr/lib${LIBDIRSUFFIX}/liblapack.so"
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INTBLAS=n
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else
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INTBLAS=y
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fi
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# whatever set always try to build with MPI,
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# actually it checks if the BUILD_MPI is defined or not
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# the version 7.0.2 doesn't support buildings without MPI
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if [ "${MPI:-no}" == "yes" ]; then
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BUILD_MPI="y"
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else
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BUILD_MPI="n"
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fi
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if [ "${PYTHON:-no}" == "yes" ]; then
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OPT_MODULE="python"
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fi
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# fix for "integer expression expected"
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sed -i 's/ $(GNUMAJOR) / "$(GNUMAJOR)" /g' src/config/makefile.h
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sed -i 's/ $(GNUMINOR) / "$(GNUMINOR)" /g' src/config/makefile.h
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sed -i 's/\(-eq\|-gt\|-ge\) \([0-9]*\)/\1 "\2"/g' src/config/makefile.h
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cd src
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CFLAGS="$SLKCFLAGS" \
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CXXFLAGS="$SLKCFLAGS" \
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NWCHEM_TOP=$(pwd)/.. \
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NWCHEM_TARGET=$NWCHEM_ARCH \
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NWCHEM_MODULES="all $OPT_MODULE" \
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USE_MPI=$BUILD_MPI \
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USE_INTERNALBLAS=$INTBLAS \
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BLASOPT=$BLASOPT \
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LAPACK_LIB="$LAPACK_LIB" \
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make
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cd ..
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# perform installation
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install -d $PKG/usr/bin
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install -m 0755 bin/$NWCHEM_ARCH/nwchem $PKG/usr/bin
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mkdir -p $PKG/usr/share/$PKGNAM-$VERSION
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cp -ar src/basis/libraries $PKG/usr/share/$PRGNAM-$VERSION
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cp -ar src/data $PKG/usr/share/$PRGNAM-$VERSION
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cp -ar src/nwpw/libraryps $PKG/usr/share/$PRGNAM-$VERSION
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cat <<EOF >> $PKG/usr/share/$PRGNAM-$VERSION/nwchemrc.default
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nwchem_basis_library /usr/share/$PRGNAM-$VERSION/data/libraries/
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nwchem_nwpw_library /usr/share/$PRGNAM-$VERSION/data/libraryps/
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ffield amber
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amber_1 /usr/share/$PRGNAM-$VERSION/data/amber_s/
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amber_2 /usr/share/$PRGNAM-$VERSION/data/amber_q/
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amber_3 /usr/share/$PRGNAM-$VERSION/data/amber_x/
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amber_4 /usr/share/$PRGNAM-$VERSION/data/amber_u/
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spce /usr/share/$PRGNAM-$VERSION/data/solvents/spce.rst
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charmm_s /usr/share/$PRGNAM-$VERSION/data/charmm_s/
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charmm_x /usr/share/$PRGNAM-$VERSION/data/charmm_x/
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EOF
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# Don't ship .la files:
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rm -f $PKG/{,usr/}lib${LIBDIRSUFFIX}/*.la
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find $PKG -print0 | xargs -0 file | grep -e "executable" -e "shared object" | grep ELF \
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| cut -f 1 -d : | xargs strip --strip-unneeded 2> /dev/null || true
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find $PKG -depth -type d -empty -delete || true
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mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION
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cat $CWD/$PRGNAM.SlackBuild > $PKG/usr/doc/$PRGNAM-$VERSION/$PRGNAM.SlackBuild
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mkdir -p $PKG/install
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cat $CWD/slack-desc > $PKG/install/slack-desc
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cd $PKG
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/sbin/makepkg -l y -c n $OUTPUT/$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE
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10
academic/NWChem/NWChem.info
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10
academic/NWChem/NWChem.info
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PRGNAM="NWChem"
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VERSION="7.0.2"
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HOMEPAGE="https://www.nwchem-sw.org"
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DOWNLOAD="https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2"
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MD5SUM="b39f42eeacd7e984eee8b7ebc3dfe9f8"
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DOWNLOAD_x86_64=""
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MD5SUM_x86_64=""
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REQUIRES="mpich"
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MAINTAINER="William PC"
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EMAIL="w_calandrini[at]hotmail[dot]com"
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15
academic/NWChem/README
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15
academic/NWChem/README
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NWChem aims to provide its users with computational chemistry tools
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that are scalable both in their ability to treat large scientific
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computational chemistry problems efficiently, and in their use of
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available parallel computing resources from high-performance parallel
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supercomputers to conventional workstation clusters.
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The default configuration file is at:
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/usr/share/NWChem-VERSION/nwchemrc.default copy it to your working
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directory.
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If you want to install the Python module set the environment
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variable PYTHON=yes.
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By default it uses a internal blas library, if you want to use
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another blas library please set BLAS=yes and install blas and lapack.
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19
academic/NWChem/slack-desc
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19
academic/NWChem/slack-desc
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# HOW TO EDIT THIS FILE:
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# The "handy ruler" below makes it easier to edit a package description.
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# Line up the first '|' above the ':' following the base package name, and
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# the '|' on the right side marks the last column you can put a character in.
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# You must make exactly 11 lines for the formatting to be correct. It's also
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# customary to leave one space after the ':' except on otherwise blank lines.
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|-----handy-ruler------------------------------------------------------|
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NWChem: NWChem (Open Source High-Performance Computational Chemistry)
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NWChem:
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NWChem:
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NWChem: NWChem aims to provide its users with computational chemistry tools
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NWChem: that are scalable both in their ability to treat large scientific
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NWChem: computational chemistry problems efficiently, and in their use of
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NWChem: available parallel computing resources from high-performance parallel
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NWChem: supercomputers to conventional workstation clusters.
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NWChem:
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NWChem:
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NWChem:
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