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@jubich
jubich committed Mar 7, 2024
1 parent 3fdf0c4 commit 186be49
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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/cluster/C60-nb-cutoff/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/cluster/cyclopropene_nb_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/Acene-kpts-band-mpi/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/Acene-kpts-band/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/Acene-kpts-restart-mpi/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/Acene-kpts-restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/legacy/file_access/split.py
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


with open("dftb_in.hsd.all") as inp:
for ii, chunk in enumerate(inp.read().split("%")):
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7 changes: 7 additions & 0 deletions test/app/dftb+/legacy/file_access/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

set -ex

DFTBPLUS_CMD=$*
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7 changes: 7 additions & 0 deletions test/app/dftb+/md/SiH-surface_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/reks/C2H4_read_mo/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/scc/GaAs_2_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/sockets/H2O/prerun.py
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

from __future__ import print_function
import struct
import socket
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7 changes: 7 additions & 0 deletions test/app/dftb+/sockets/H2O_cluster/prerun.py
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

from __future__ import print_function
import struct
import socket
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7 changes: 7 additions & 0 deletions test/app/dftb+/sockets/diamond/prerun.py
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

from __future__ import print_function
import struct
import socket
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7 changes: 7 additions & 0 deletions test/app/dftb+/sockets/diamond_exit/prerun.py
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

from __future__ import print_function
import struct
import socket
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7 changes: 7 additions & 0 deletions test/app/dftb+/sockets/sockettools.py
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#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

import numpy as np

a0 = 0.529177249
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7 changes: 7 additions & 0 deletions test/app/dftb+/timeprop/GNR_kpoint_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/timeprop/benzene_Ehrenfest_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/timeprop/benzene_Ehrenfest_restartAscii/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/C-chain+U/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/C-chain+Uspin/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/C-chain_allSteps/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/H-chain-fullspin/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/SiH-chain_allSteps/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/SiH-chain_bin/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/SiH-chain_semiInf/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/transport/polyacetylene_semiInf/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/xtb/gfn2_h2_Ascii/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/app/dftb+/xtb/gfn2_h2_restart/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#


DFTBPLUS_CMD=$*

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7 changes: 7 additions & 0 deletions test/src/dftbp/api/mm/testcases/ehrenfest/testrun.sh
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#!/usr/bin/env bash
#------------------------------------------------------------------------------#
# DFTB+: general package for performing fast atomistic simulations #
# Copyright (C) 2006 - 2024 DFTB+ developers group #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#

RUN_CMD="$@"
exec $RUN_CMD ../../testers/test_ehrenfest
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