2015-12-27 03:40:22 +08:00
|
|
|
#!/bin/bash
|
|
|
|
#
|
|
|
|
# Copyright (C) 2001-2016 Quantum ESPRESSO group
|
|
|
|
#
|
|
|
|
# This program is free software; you can redistribute it and/or
|
|
|
|
# modify it under the terms of the GNU General Public License
|
|
|
|
# as published by the Free Software Foundation; either version 2
|
|
|
|
# of the License. See the file `License' in the root directory
|
|
|
|
# of the present distribution.
|
|
|
|
#
|
|
|
|
# Maintainer: Filippo Spiga (filippo.spiga@quantum-espresso.org)
|
|
|
|
|
2016-01-06 05:40:47 +08:00
|
|
|
include ${ESPRESSO_ROOT}/test-suite/ENVIRONMENT
|
2015-12-27 03:40:22 +08:00
|
|
|
|
|
|
|
|
|
|
|
# Additional stuff before run special test-cases
|
|
|
|
|
|
|
|
if test "$2" = "vdw1.in" || test "$1" = "vdw2.in" ; then
|
|
|
|
if ! test -f ${ESPRESSO_PSEUDO}/vdW_kernel_table ; then
|
|
|
|
echo -n "Generating kernel table - May take several minutes..."
|
|
|
|
${ESPRESSO_ROOT}/PW/src/generate_vdW_kernel_table.x
|
|
|
|
mv vdW_kernel_table ${ESPRESSO_PSEUDO}/
|
|
|
|
echo "kernel table generated in ${ESPRESSO_PSEUDO}/vdW_kernel_table"
|
|
|
|
fi
|
|
|
|
fi
|
|
|
|
|
|
|
|
if test "$2" = "vdw6.in" ; then
|
|
|
|
if ! test -f ${ESPRESSO_PSEUDO}/rVV10_kernel_table ; then
|
|
|
|
echo -n "Generating kernel table - May take several minutes..."
|
|
|
|
${ESPRESSO_ROOT}/PW/src/generate_rVV10_kernel_table.x
|
|
|
|
mv rVV10_kernel_table ${ESPRESSO_PSEUDO}/
|
|
|
|
echo "kernel table generated in ${ESPRESSO_PSEUDO}/rVV10_kernel_table"
|
|
|
|
fi
|
|
|
|
fi
|
|
|
|
|
|
|
|
# -- Uncomment to run in parallel
|
|
|
|
#export PARA_PREFIX="mpirun -np 4"
|
|
|
|
unset PARA_PREFIX
|
|
|
|
|
|
|
|
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x "$@"
|
|
|
|
|
|
|
|
rm -f input_tmp.in
|