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make_test
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make_test
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#!/bin/bash
#!
#! Copyright (C) 2013 Andrea Dal Corso
#! This file is distributed under the terms of the
#! GNU General Public License. See the file `License'
#! in the root directory of the present distribution,
#! or http://www.gnu.org/copyleft/gpl.txt .
#!
. ../QE_path
element='all'
# do not change after this line. Uncomment the appropriate line if
# you want to test the additional PPs or to use a version of
# QE < 5.0 (at your own risk).
work=./TEST
# For QE < 5.0
#. $PWDIR/example/environment_variables
#
. $PWDIR/environment_variables
BIN_DIR=$PWDIR/bin
mkdir $work >& /dev/null
. ../paw_ps_test_high.job
. ../us_ps_test_high.job
. ../paw_ps_test_low.job
. ../us_ps_test_low.job
# Uncomment the following lines to test the old pslibrary.0.3.1 PPs
#
#. ../paw_ps_test.job
#. ../us_ps_test.job
# Uncomment the following line to test the NC-PPs.
#
#. ../nc_ps_test.job
# Uncomment the following line to test additional PAW data sets.
#
#. ../paw_ps_test_tot.job
# Uncomment the following line to test alternative PAW data sets.
#
#. ../paw_ps_test_alt.job
#
# Old tests of the PAW data-sets for Lanthanides.
# Require an atomic code with svn version older than 10324.
# This file is obsolete. The test have been moved in paw_ps_test_low.job
#
#. ../paw_lan_test.job
# Uncomment the following line to test additional US-PPs.
#
#. ../us_ps_test_tot.job
# Uncomment the following line to test alternative US-PPs.
#
#. ../us_ps_test_alt.job
# Old tests of the PAW data-sets for Lanthanides.
# Require an atomic code with svn version older than 10324.
# This file is obsolete. The test have been moved in us_ps_test_low.job
#
#. ../us_lan_test.job
ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"
echo "ld1_command =" $ld1_command
for elem in $element ; do
if [ $elem = "all" ] ;
then
for atom in *.in ; do
echo -e "Making $atom ...\c"
$ld1_command < ./$atom > $work/$atom.out
warn=`grep ! $work/$atom.out | head -1 |cut -c 36-40`
if [ "$warn" = "" ] ;
then
echo ' Done'
else
echo ' Done !'
grep ! $work/$atom.out
fi
done
else
for atom in "$elem"*.in ; do
echo -e "Making $atom ...\c"
$ld1_command < ./$atom > $work/$atom.out
warn=`grep ! $work/$atom.out | head -1 |cut -c 36-40`
if [ "$warn" = "" ] ;
then
echo ' Done'
else
echo ' Done !'
grep ! $work/$atom.out
fi
done
fi
done
\mv *.in $work