Add a new package for molcas (#5008)
* Molcas 8.2: Adding molcas spec file * Molcas 8.2: Putting in patch file for molcas driver not to be installed in spack stage directory * Molcas making changes * Making changes in ordering
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zenln
Adam J. Stewart
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2 changed files with 162 additions and 0 deletions
114
var/spack/repos/builtin/packages/molcas/install_driver.patch
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114
var/spack/repos/builtin/packages/molcas/install_driver.patch
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@ -0,0 +1,114 @@
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--- molcas82/sbin/install_driver.sh 2017-02-14 04:35:06.000000000 -0600
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+++ molcas82/sbin/install_driver.sh 2017-08-04 15:08:17.872417692 -0500
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@@ -1,110 +1,3 @@
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#!/bin/sh
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-echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null
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-
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-# current driver version
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-if [ -z "$1" ] ; then
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- driver_file="sbin/molcas.driver"
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-else
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- driver_file="$1"
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-fi
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-current_version=`sed -e 's/.*Molcas driver shell script version // ; tx ; d ; :x s/\.//' $driver_file`
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-
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-MOLCASDRIVER=""
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-
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-# check location of driver script in your PATH
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-installed=0
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-
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-orig_IFS=$IFS
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-IFS=':'
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-for x in $PATH; do
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- if [ -f "$x/molcas" ]; then
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- l=`sed -e 's/.*Molcas driver shell script version // ; tx ; d ; :x s/\.//' "$x/molcas"`
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- if [ "$l" -lt "$current_version" ]; then
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- echo "*** Warning! An old version of the molcas driver script was found at: $x"
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- rm -f "$x/molcas" > /dev/null 2>&1
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- if [ "$?" != 0 ]; then
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- echo "*** $x/molcas is read only!"
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- echo "*** You have to remove this file manually"
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- echo ""
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- else
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- echo " and removed..."
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- MOLCASDRIVER="$x"
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- fi
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- else
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- echo "Molcas driver has been found at: $x"
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- MOLCASDRIVER="$x"
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- installed=1
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- fi
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- break
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- fi
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-done
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-
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-# latest version already installed, exit
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-if [ $installed = 1 ] ; then
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- exit 0
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-fi
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-
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-# try to find proper location for molcas driver
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-if [ -z "$MOLCASDRIVER" ]; then
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- # no existing version found, use default PATH
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- if [ -z "$PATH" ]; then
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- E_PATH="$HOME/bin"
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- else
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- E_PATH="$HOME/bin:$PATH"
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- fi
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-else
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- # a previous version was found, create it there
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- E_PATH="$MOLCASDRIVER"
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-fi
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-
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-# find first writable directory
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-dir_found=0
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-for x in $E_PATH ; do
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- if [ "$x" = "." ] ; then continue ; fi
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- # detect if directory is writable (-w would not work, since it does not handle mount permissions)
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- cp "$driver_file" "$x/this_is_not_molcas" > /dev/null 2>&1
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- if [ "$?" = 0 ] ; then
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- rm -f "$x/this_is_not_molcas" > /dev/null 2>&1
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- MOLCASDRIVER="$x"
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- dir_found=1
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- break
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- fi
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-done
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-
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-# create a default molcas driver
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-if [ $dir_found = 0 ] ; then
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- echo "*** Warning! Could not find a proper directory to install the molcas driver"
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- echo ""
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- echo "*** Check that there is a directory in your PATH with write access"
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- echo "*** (for example $HOME/bin) and restart the installation"
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- echo ""
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- echo "*** You have to put the molcas driver in any directory in your PATH"
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-else
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- echo "molcas driver will be installed in $MOLCASDRIVER"
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- echo "Is this OK?"
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- while true; do
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- read answer
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- case "${answer}_" in
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- [Yy]*|_ )
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- cp "$driver_file" "$MOLCASDRIVER/molcas"
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- chmod +x "$MOLCASDRIVER/molcas"
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- # check again the driver was installed
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- l=`sed -e 's/.*Molcas driver shell script version // ; tx ; d ; :x s/\.//' "$x/molcas"`
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- if [ "$l" -eq "$current_version" -a -x "$MOLCASDRIVER/molcas" ] ; then
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- echo "Driver installation successful"
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- else
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- echo "*** Driver installation failed!"
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- echo ""
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- echo "*** You have to put the molcas driver in any directory in your PATH"
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- fi
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- break ;;
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- [Nn]* )
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- echo "*** Driver installation canceled!"
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- echo ""
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- echo "*** You have to put the molcas driver in any directory in your PATH"
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- break ;;
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- * ) echo "Please answer yes or no"
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- esac
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- done
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-fi
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+echo `Driver Will be in the sbin folder`
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48
var/spack/repos/builtin/packages/molcas/package.py
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48
var/spack/repos/builtin/packages/molcas/package.py
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@ -0,0 +1,48 @@
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##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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import os
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class Molcas(CMakePackage):
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"""Molcas is an ab initio quantum chemistry software package
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developed by scientists to be used by scientists.
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Please set the path to licence file with the following command
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export MOLCAS_LICENSE=/path/to/molcas/license/"""
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homepage = "http://www.molcas.org/"
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url = "file://{0}/molcas8.2.tar.gz".format(os.getcwd())
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version('8.2', '25b5fb8e1338b458a3eaea0b3d3b5e58')
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# Licensing
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license_required = True
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license_vars = ['MOLCAS_LICENSE']
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depends_on('openmpi')
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depends_on('openblas')
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depends_on('hdf5')
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patch('install_driver.patch')
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