diff --git a/test/app/dftb+/hybrid/cluster/C60-nb-cutoff/testrun.sh b/test/app/dftb+/hybrid/cluster/C60-nb-cutoff/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/cluster/C60-nb-cutoff/testrun.sh +++ b/test/app/dftb+/hybrid/cluster/C60-nb-cutoff/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/testrun.sh b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/testrun.sh +++ b/test/app/dftb+/hybrid/cluster/Thymine-spin-matrix-force-restart/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/hybrid/cluster/cyclopropene_nb_restart/testrun.sh b/test/app/dftb+/hybrid/cluster/cyclopropene_nb_restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/cluster/cyclopropene_nb_restart/testrun.sh +++ b/test/app/dftb+/hybrid/cluster/cyclopropene_nb_restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/testrun.sh b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/Acene-gamma-matrix-restart/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-band-mpi/testrun.sh b/test/app/dftb+/hybrid/periodic/Acene-kpts-band-mpi/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/Acene-kpts-band-mpi/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/Acene-kpts-band-mpi/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-band/testrun.sh b/test/app/dftb+/hybrid/periodic/Acene-kpts-band/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/Acene-kpts-band/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/Acene-kpts-band/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-restart-mpi/testrun.sh b/test/app/dftb+/hybrid/periodic/Acene-kpts-restart-mpi/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/Acene-kpts-restart-mpi/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/Acene-kpts-restart-mpi/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/hybrid/periodic/Acene-kpts-restart/testrun.sh b/test/app/dftb+/hybrid/periodic/Acene-kpts-restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/Acene-kpts-restart/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/Acene-kpts-restart/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/testrun.sh b/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/testrun.sh +++ b/test/app/dftb+/hybrid/periodic/GaAs-gamma-restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/legacy/file_access/split.py b/test/app/dftb+/legacy/file_access/split.py index 0644d526e2..45aba09c1f 100755 --- a/test/app/dftb+/legacy/file_access/split.py +++ b/test/app/dftb+/legacy/file_access/split.py @@ -1,4 +1,11 @@ #!/usr/bin/env python3 +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + with open("dftb_in.hsd.all") as inp: for ii, chunk in enumerate(inp.read().split("%")): diff --git a/test/app/dftb+/legacy/file_access/testrun.sh b/test/app/dftb+/legacy/file_access/testrun.sh index 813faf39f4..a346864e92 100755 --- a/test/app/dftb+/legacy/file_access/testrun.sh +++ b/test/app/dftb+/legacy/file_access/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + set -ex DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/md/SiH-surface_restart/testrun.sh b/test/app/dftb+/md/SiH-surface_restart/testrun.sh index 713e182432..3e097d68f9 100755 --- a/test/app/dftb+/md/SiH-surface_restart/testrun.sh +++ b/test/app/dftb+/md/SiH-surface_restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/reks/C2H4_read_mo/testrun.sh b/test/app/dftb+/reks/C2H4_read_mo/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/reks/C2H4_read_mo/testrun.sh +++ b/test/app/dftb+/reks/C2H4_read_mo/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/scc/GaAs_2_restart/testrun.sh b/test/app/dftb+/scc/GaAs_2_restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/scc/GaAs_2_restart/testrun.sh +++ b/test/app/dftb+/scc/GaAs_2_restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/sockets/H2O/prerun.py b/test/app/dftb+/sockets/H2O/prerun.py index 6f0f0d6859..a3c9d29146 100755 --- a/test/app/dftb+/sockets/H2O/prerun.py +++ b/test/app/dftb+/sockets/H2O/prerun.py @@ -1,4 +1,11 @@ #!/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 diff --git a/test/app/dftb+/sockets/H2O_cluster/prerun.py b/test/app/dftb+/sockets/H2O_cluster/prerun.py index 4097481a23..de4a1a7b20 100755 --- a/test/app/dftb+/sockets/H2O_cluster/prerun.py +++ b/test/app/dftb+/sockets/H2O_cluster/prerun.py @@ -1,4 +1,11 @@ #!/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 diff --git a/test/app/dftb+/sockets/diamond/prerun.py b/test/app/dftb+/sockets/diamond/prerun.py index f6407f11fa..82dd692eb8 100755 --- a/test/app/dftb+/sockets/diamond/prerun.py +++ b/test/app/dftb+/sockets/diamond/prerun.py @@ -1,4 +1,11 @@ #!/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 diff --git a/test/app/dftb+/sockets/diamond_exit/prerun.py b/test/app/dftb+/sockets/diamond_exit/prerun.py index 60e7754a4f..13803cde0f 100755 --- a/test/app/dftb+/sockets/diamond_exit/prerun.py +++ b/test/app/dftb+/sockets/diamond_exit/prerun.py @@ -1,4 +1,11 @@ #!/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 diff --git a/test/app/dftb+/sockets/sockettools.py b/test/app/dftb+/sockets/sockettools.py index a59614af37..45da2fd0cf 100644 --- a/test/app/dftb+/sockets/sockettools.py +++ b/test/app/dftb+/sockets/sockettools.py @@ -1,3 +1,10 @@ +#------------------------------------------------------------------------------# +# 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 diff --git a/test/app/dftb+/timeprop/GNR_kpoint_restart/testrun.sh b/test/app/dftb+/timeprop/GNR_kpoint_restart/testrun.sh index ee432b046e..0ad069aa5e 100755 --- a/test/app/dftb+/timeprop/GNR_kpoint_restart/testrun.sh +++ b/test/app/dftb+/timeprop/GNR_kpoint_restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/timeprop/benzene_Ehrenfest_restart/testrun.sh b/test/app/dftb+/timeprop/benzene_Ehrenfest_restart/testrun.sh index ee432b046e..0ad069aa5e 100755 --- a/test/app/dftb+/timeprop/benzene_Ehrenfest_restart/testrun.sh +++ b/test/app/dftb+/timeprop/benzene_Ehrenfest_restart/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/timeprop/benzene_Ehrenfest_restartAscii/testrun.sh b/test/app/dftb+/timeprop/benzene_Ehrenfest_restartAscii/testrun.sh index ee432b046e..0ad069aa5e 100755 --- a/test/app/dftb+/timeprop/benzene_Ehrenfest_restartAscii/testrun.sh +++ b/test/app/dftb+/timeprop/benzene_Ehrenfest_restartAscii/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/transport/C-chain+U/testrun.sh b/test/app/dftb+/transport/C-chain+U/testrun.sh index d465834dfd..af4b37320a 100755 --- a/test/app/dftb+/transport/C-chain+U/testrun.sh +++ b/test/app/dftb+/transport/C-chain+U/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/transport/C-chain+Uspin/testrun.sh b/test/app/dftb+/transport/C-chain+Uspin/testrun.sh index d465834dfd..af4b37320a 100755 --- a/test/app/dftb+/transport/C-chain+Uspin/testrun.sh +++ b/test/app/dftb+/transport/C-chain+Uspin/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/transport/C-chain_allSteps/testrun.sh b/test/app/dftb+/transport/C-chain_allSteps/testrun.sh index 8937bf4ac5..bc0397a551 100755 --- a/test/app/dftb+/transport/C-chain_allSteps/testrun.sh +++ b/test/app/dftb+/transport/C-chain_allSteps/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/transport/H-chain-fullspin/testrun.sh b/test/app/dftb+/transport/H-chain-fullspin/testrun.sh index ba6b8c70f9..a9527b387c 100755 --- a/test/app/dftb+/transport/H-chain-fullspin/testrun.sh +++ b/test/app/dftb+/transport/H-chain-fullspin/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/transport/SiH-chain_allSteps/testrun.sh b/test/app/dftb+/transport/SiH-chain_allSteps/testrun.sh index cd9ecf858b..764b347de6 100755 --- a/test/app/dftb+/transport/SiH-chain_allSteps/testrun.sh +++ b/test/app/dftb+/transport/SiH-chain_allSteps/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/transport/SiH-chain_bin/testrun.sh b/test/app/dftb+/transport/SiH-chain_bin/testrun.sh index f3293a672d..d99d3ee972 100755 --- a/test/app/dftb+/transport/SiH-chain_bin/testrun.sh +++ b/test/app/dftb+/transport/SiH-chain_bin/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/transport/SiH-chain_semiInf/testrun.sh b/test/app/dftb+/transport/SiH-chain_semiInf/testrun.sh index 688d447279..5ee92a585e 100755 --- a/test/app/dftb+/transport/SiH-chain_semiInf/testrun.sh +++ b/test/app/dftb+/transport/SiH-chain_semiInf/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/transport/polyacetylene_semiInf/testrun.sh b/test/app/dftb+/transport/polyacetylene_semiInf/testrun.sh index 9eb74bcbd3..7962d6324e 100755 --- a/test/app/dftb+/transport/polyacetylene_semiInf/testrun.sh +++ b/test/app/dftb+/transport/polyacetylene_semiInf/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/app/dftb+/xtb/gfn2_h2_Ascii/testrun.sh b/test/app/dftb+/xtb/gfn2_h2_Ascii/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/xtb/gfn2_h2_Ascii/testrun.sh +++ b/test/app/dftb+/xtb/gfn2_h2_Ascii/testrun.sh @@ -1,4 +1,11 @@ #!/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=$* diff --git a/test/app/dftb+/xtb/gfn2_h2_restart/testrun.sh b/test/app/dftb+/xtb/gfn2_h2_restart/testrun.sh index 99d2586765..afc89e4557 100755 --- a/test/app/dftb+/xtb/gfn2_h2_restart/testrun.sh +++ b/test/app/dftb+/xtb/gfn2_h2_restart/testrun.sh @@ -1,4 +1,11 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + DFTBPLUS_CMD=$* diff --git a/test/src/dftbp/api/mm/testcases/ehrenfest/testrun.sh b/test/src/dftbp/api/mm/testcases/ehrenfest/testrun.sh index ce59f50794..4c98a937af 100755 --- a/test/src/dftbp/api/mm/testcases/ehrenfest/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/ehrenfest/testrun.sh @@ -1,3 +1,10 @@ #!/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 $RUN_CMD ../../testers/test_ehrenfest diff --git a/test/src/dftbp/api/mm/testcases/ehrenfest_ext_ions/testrun.sh b/test/src/dftbp/api/mm/testcases/ehrenfest_ext_ions/testrun.sh index d361583e55..9569dc2e70 100755 --- a/test/src/dftbp/api/mm/testcases/ehrenfest_ext_ions/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/ehrenfest_ext_ions/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_ehrenfest_ext_ions diff --git a/test/src/dftbp/api/mm/testcases/extcharges/testrun.sh b/test/src/dftbp/api/mm/testcases/extcharges/testrun.sh index 245f927f19..9641227431 100755 --- a/test/src/dftbp/api/mm/testcases/extcharges/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/extcharges/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_extcharges diff --git a/test/src/dftbp/api/mm/testcases/extpot/testrun.sh b/test/src/dftbp/api/mm/testcases/extpot/testrun.sh index 3d368c862a..798f78023b 100755 --- a/test/src/dftbp/api/mm/testcases/extpot/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/extpot/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_extpot diff --git a/test/src/dftbp/api/mm/testcases/extpot2/testrun.sh b/test/src/dftbp/api/mm/testcases/extpot2/testrun.sh index 8aad892cc6..f4a8bc4b84 100755 --- a/test/src/dftbp/api/mm/testcases/extpot2/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/extpot2/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_extpot2 diff --git a/test/src/dftbp/api/mm/testcases/fileinit/testrun.sh b/test/src/dftbp/api/mm/testcases/fileinit/testrun.sh index 91a3259fd8..0f3dbe76c0 100755 --- a/test/src/dftbp/api/mm/testcases/fileinit/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/fileinit/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_fileinit diff --git a/test/src/dftbp/api/mm/testcases/fileinitc/testrun.sh b/test/src/dftbp/api/mm/testcases/fileinitc/testrun.sh index dcdcef609c..89ca79ed53 100755 --- a/test/src/dftbp/api/mm/testcases/fileinitc/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/fileinitc/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_fileinitc diff --git a/test/src/dftbp/api/mm/testcases/intcharges/testrun.sh b/test/src/dftbp/api/mm/testcases/intcharges/testrun.sh index 3940ac8bc4..052d732f79 100755 --- a/test/src/dftbp/api/mm/testcases/intcharges/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/intcharges/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_intcharges diff --git a/test/src/dftbp/api/mm/testcases/mpi_intcharges_c/testrun.sh b/test/src/dftbp/api/mm/testcases/mpi_intcharges_c/testrun.sh index 2adadaaa55..236decea23 100755 --- a/test/src/dftbp/api/mm/testcases/mpi_intcharges_c/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/mpi_intcharges_c/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_mpic diff --git a/test/src/dftbp/api/mm/testcases/mpisubgrids/testrun.sh b/test/src/dftbp/api/mm/testcases/mpisubgrids/testrun.sh index 13b681f9ee..c6b3549cac 100755 --- a/test/src/dftbp/api/mm/testcases/mpisubgrids/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/mpisubgrids/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_mpisubgrids diff --git a/test/src/dftbp/api/mm/testcases/neighbour_list/testrun.sh b/test/src/dftbp/api/mm/testcases/neighbour_list/testrun.sh index 5d90c162d7..268dc110e3 100755 --- a/test/src/dftbp/api/mm/testcases/neighbour_list/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/neighbour_list/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_neighbour_list diff --git a/test/src/dftbp/api/mm/testcases/neighbour_list_c/testrun.sh b/test/src/dftbp/api/mm/testcases/neighbour_list_c/testrun.sh index f599366efb..02eb39b33f 100755 --- a/test/src/dftbp/api/mm/testcases/neighbour_list_c/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/neighbour_list_c/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_neighbour_list_c diff --git a/test/src/dftbp/api/mm/testcases/qdepextpot/testrun.sh b/test/src/dftbp/api/mm/testcases/qdepextpot/testrun.sh index 5f64db8d04..fe1e2cdbc9 100755 --- a/test/src/dftbp/api/mm/testcases/qdepextpot/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/qdepextpot/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_qdepextpot diff --git a/test/src/dftbp/api/mm/testcases/qdepextpotc/testrun.sh b/test/src/dftbp/api/mm/testcases/qdepextpotc/testrun.sh index 344413604a..04200fbadb 100755 --- a/test/src/dftbp/api/mm/testcases/qdepextpotc/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/qdepextpotc/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_qdepextpotc diff --git a/test/src/dftbp/api/mm/testcases/resetspecies_C2H6/testrun.sh b/test/src/dftbp/api/mm/testcases/resetspecies_C2H6/testrun.sh index dd4aa1c3f9..de0a20e36e 100755 --- a/test/src/dftbp/api/mm/testcases/resetspecies_C2H6/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/resetspecies_C2H6/testrun.sh @@ -1,3 +1,10 @@ +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD=$* echo "$RUN_CMD ../../testers/test_setspeciesanddependents" $RUN_CMD ../../testers/test_setspeciesanddependents diff --git a/test/src/dftbp/api/mm/testcases/resetspecies_NaCl/testrun.sh b/test/src/dftbp/api/mm/testcases/resetspecies_NaCl/testrun.sh index dd4aa1c3f9..de0a20e36e 100755 --- a/test/src/dftbp/api/mm/testcases/resetspecies_NaCl/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/resetspecies_NaCl/testrun.sh @@ -1,3 +1,10 @@ +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD=$* echo "$RUN_CMD ../../testers/test_setspeciesanddependents" $RUN_CMD ../../testers/test_setspeciesanddependents diff --git a/test/src/dftbp/api/mm/testcases/timeprop/testrun.sh b/test/src/dftbp/api/mm/testcases/timeprop/testrun.sh index 372e558810..35142e4d8a 100755 --- a/test/src/dftbp/api/mm/testcases/timeprop/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/timeprop/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_timeprop diff --git a/test/src/dftbp/api/mm/testcases/treeinit/testrun.sh b/test/src/dftbp/api/mm/testcases/treeinit/testrun.sh index 69ce8f05b6..2ef70322d6 100755 --- a/test/src/dftbp/api/mm/testcases/treeinit/testrun.sh +++ b/test/src/dftbp/api/mm/testcases/treeinit/testrun.sh @@ -1,3 +1,10 @@ #!/usr/bin/env bash +#------------------------------------------------------------------------------# +# DFTB+: general package for performing fast atomistic simulations # +# Copyright (C) 2006 - 2024 DFTB+ developers group # +# # +# See the LICENSE file for terms of usage and distribution. # +#------------------------------------------------------------------------------# + RUN_CMD="$@" exec $RUN_CMD ../../testers/test_treeinit diff --git a/test/src/dftbp/api/pyapi/testcases/extpot/testrun.sh b/test/src/dftbp/api/pyapi/testcases/extpot/testrun.sh index e16071db3e..a97e2ba343 100755 --- a/test/src/dftbp/api/pyapi/testcases/extpot/testrun.sh +++ b/test/src/dftbp/api/pyapi/testcases/extpot/testrun.sh @@ -1,3 +1,10 @@ #!/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 -e python3 ./test_extpot.py diff --git a/test/src/dftbp/api/pyapi/testcases/fileinit/testrun.sh b/test/src/dftbp/api/pyapi/testcases/fileinit/testrun.sh index 8b0cb736c9..d954b13ca7 100755 --- a/test/src/dftbp/api/pyapi/testcases/fileinit/testrun.sh +++ b/test/src/dftbp/api/pyapi/testcases/fileinit/testrun.sh @@ -1,3 +1,10 @@ #!/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 -e python3 ./test_fileinit.py diff --git a/test/src/dftbp/api/pyapi/testcases/geodisp/testrun.sh b/test/src/dftbp/api/pyapi/testcases/geodisp/testrun.sh index d4af938b8a..43483c461a 100755 --- a/test/src/dftbp/api/pyapi/testcases/geodisp/testrun.sh +++ b/test/src/dftbp/api/pyapi/testcases/geodisp/testrun.sh @@ -1,3 +1,10 @@ #!/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 -e python3 ./test_geodisp.py diff --git a/test/src/dftbp/api/pyapi/testcases/qdepextpot/testrun.sh b/test/src/dftbp/api/pyapi/testcases/qdepextpot/testrun.sh index 211bc49e2c..975f3960a8 100755 --- a/test/src/dftbp/api/pyapi/testcases/qdepextpot/testrun.sh +++ b/test/src/dftbp/api/pyapi/testcases/qdepextpot/testrun.sh @@ -1,3 +1,10 @@ #!/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 -e python3 ./test_qdepextpot.py diff --git a/test/src/dftbp/integration/cmake/runtest.sh b/test/src/dftbp/integration/cmake/runtest.sh index 686b804bd8..adebe8ef98 100755 --- a/test/src/dftbp/integration/cmake/runtest.sh +++ b/test/src/dftbp/integration/cmake/runtest.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + # # Tests whether the installed DftbPlus library can be used within a CMake project. # diff --git a/test/src/dftbp/integration/cmake/test_build.f90 b/test/src/dftbp/integration/cmake/test_build.f90 index f017b4bb77..ccba71ba8f 100644 --- a/test/src/dftbp/integration/cmake/test_build.f90 +++ b/test/src/dftbp/integration/cmake/test_build.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + program test_build use dftbplus implicit none diff --git a/test/src/dftbp/integration/pkgconfig/runtest.sh b/test/src/dftbp/integration/pkgconfig/runtest.sh index 905fa2696e..396cd9be32 100755 --- a/test/src/dftbp/integration/pkgconfig/runtest.sh +++ b/test/src/dftbp/integration/pkgconfig/runtest.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + # # Tests whether the installed DFTB+ library can be used with pkg-config based builds. # diff --git a/test/src/dftbp/integration/pkgconfig/test_build.f90 b/test/src/dftbp/integration/pkgconfig/test_build.f90 index f017b4bb77..ccba71ba8f 100644 --- a/test/src/dftbp/integration/pkgconfig/test_build.f90 +++ b/test/src/dftbp/integration/pkgconfig/test_build.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + program test_build use dftbplus implicit none diff --git a/test/tools/dptools/runtests.sh b/test/tools/dptools/runtests.sh index ed1530bd66..a745185e4a 100755 --- a/test/tools/dptools/runtests.sh +++ b/test/tools/dptools/runtests.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + PYTHON_TESTS="grids repeatgen straingen xyz2gen gen2xyz gen2cif dp_bands dp_dos" diff --git a/utils/srccheck/find_dos_files.sh b/utils/srccheck/find_dos_files.sh index 4e7d7361b4..723e666765 100755 --- a/utils/srccheck/find_dos_files.sh +++ b/utils/srccheck/find_dos_files.sh @@ -1,3 +1,10 @@ #!/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. # +#------------------------------------------------------------------------------# + grep -IUlr --exclude-dir=.git $'\r' . diff --git a/utils/srcmanip/convert_slako_links.py b/utils/srcmanip/convert_slako_links.py index 5355a2ca23..174f0cb92a 100755 --- a/utils/srcmanip/convert_slako_links.py +++ b/utils/srcmanip/convert_slako_links.py @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + import os import argparse diff --git a/utils/test/compare_output.sh b/utils/test/compare_output.sh index 49c4228d49..6cab5edd3e 100755 --- a/utils/test/compare_output.sh +++ b/utils/test/compare_output.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + refdir=$1 curdir=$2 diff --git a/utils/test/travis-extbuild.sh b/utils/test/travis-extbuild.sh index ed41e6a618..8907f9945b 100755 --- a/utils/test/travis-extbuild.sh +++ b/utils/test/travis-extbuild.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + # # Build external components first and uses them as external dependencies during build # diff --git a/utils/test/travis-integration.sh b/utils/test/travis-integration.sh index b850277f87..fa622c6259 100755 --- a/utils/test/travis-integration.sh +++ b/utils/test/travis-integration.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + # # Must be called, after DFTB+ had been installed # diff --git a/utils/test/travis-regression.sh b/utils/test/travis-regression.sh index 66e40d9155..d7b0078a8b 100755 --- a/utils/test/travis-regression.sh +++ b/utils/test/travis-regression.sh @@ -1,4 +1,11 @@ #!/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. # +#------------------------------------------------------------------------------# + # # Expects following env-vars: # diff --git a/utils/workarounds/dtypeio.f90 b/utils/workarounds/dtypeio.f90 index 37982516ab..80c148f2ee 100644 --- a/utils/workarounds/dtypeio.f90 +++ b/utils/workarounds/dtypeio.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! NAG 7.1 can not use user-defined derived type I/O, when derived type is part of an array. ! Workaround: Make a local copy and use that in the I/O statement. module unitconversion diff --git a/utils/workarounds/hugeloops.f90 b/utils/workarounds/hugeloops.f90 index baff0b0d68..d1fdf48c39 100644 --- a/utils/workarounds/hugeloops.f90 +++ b/utils/workarounds/hugeloops.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! PGI compilers having trouble with huge(1) in loops ! ! Known to fail: diff --git a/utils/workarounds/multipolyassign.f90 b/utils/workarounds/multipolyassign.f90 index e069f619ab..bfd283d7e5 100644 --- a/utils/workarounds/multipolyassign.f90 +++ b/utils/workarounds/multipolyassign.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! Repeated polymorphic assignment to an allocatable may fail, if the allocatable was transfered ! via move_alloc to another allocatable. ! diff --git a/utils/workarounds/stringasint.f90 b/utils/workarounds/stringasint.f90 index 378c9632c4..441d9d659c 100644 --- a/utils/workarounds/stringasint.f90 +++ b/utils/workarounds/stringasint.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! PGI compilers interprets strings starting with with 'T' or 'F' as valid integers at read. ! ! Known to fail: diff --git a/utils/workarounds/unallocopt.f90 b/utils/workarounds/unallocopt.f90 index 7dc91fa15f..196e10136b 100644 --- a/utils/workarounds/unallocopt.f90 +++ b/utils/workarounds/unallocopt.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! Fortran 2008 allows to pass unallocated entities (or null pointers) for optional arguments. The ! present() query for the corresponding dummy argument should return false. ! diff --git a/utils/workarounds/unallocopt2.f90 b/utils/workarounds/unallocopt2.f90 index 93d686d1c4..abae96054e 100644 --- a/utils/workarounds/unallocopt2.f90 +++ b/utils/workarounds/unallocopt2.f90 @@ -1,3 +1,10 @@ +!--------------------------------------------------------------------------------------------------! +! 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. ! +!--------------------------------------------------------------------------------------------------! + ! Intel compiler crashes if unallocated class variable is passed for optional argument ! ! Known to fail: