mirror of https://gitlab.com/QEF/q-e.git
50 lines
1.7 KiB
Bash
Executable File
50 lines
1.7 KiB
Bash
Executable File
#!/bin/bash
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#
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# Copyright (C) 2001 Quantum ESPRESSO
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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if [ $QE_USE_MPI == 1 ]; then
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export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}"
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export PARA_POSTFIX=" "
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else
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unset PARA_PREFIX
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unset PARA_POSTFIX
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fi
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#echo $0" "$@
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# Additional stuff before run special test-cases
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if test "$1" = "vdw1.in" || test "$1" = "vdw2.in" ; then
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if ! test -f ${ESPRESSO_PSEUDO}/vdW_kernel_table ; then
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echo -n "Generating kernel table - May take several minutes..."
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${PARA_PREFIX} ${ESPRESSO_ROOT}/PW/src/generate_vdW_kernel_table.x
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mv vdW_kernel_table ${ESPRESSO_PSEUDO}/
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echo "kernel table generated in ${ESPRESSO_PSEUDO}/vdW_kernel_table"
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fi
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fi
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if test "$1" = "vdw6.in" ; then
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if ! test -f ${ESPRESSO_PSEUDO}/rVV10_kernel_table ; then
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echo -n "Generating kernel table - May take several minutes..."
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${PARA_PREFIX} ${ESPRESSO_ROOT}/PW/src/generate_rVV10_kernel_table.x
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mv rVV10_kernel_table ${ESPRESSO_PSEUDO}/
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echo "kernel table generated in ${ESPRESSO_PSEUDO}/rVV10_kernel_table"
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fi
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fi
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if test "$1" = "plugin-pw2casino_1.in" ; then
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export PARA_POSTFIX="$PARA_POSTFIX --pw2casino"
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fi
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if test "$1" = "plugin-pw2casino_2.in" ; then
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export PARA_POSTFIX="$PARA_POSTFIX --pw2casino"
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fi
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3
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rm -f input_tmp.in
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