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Unify as GPL licence headers

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mfherbst committed Jun 26, 2017
1 parent f165e54 commit 41fc3858ebb893f9e388004df511cd1c1e20f429
Showing with 1,351 additions and 195 deletions.
  1. +4 −4 .clang-format
  2. +4 −4 CMakeLists.txt
  3. +668 −159 LICENCE
  4. +3 −0 README.md
  5. +21 −3 examples/CMakeLists.txt
  6. +21 −0 examples/hf/CMakeLists.txt
  7. +19 −0 examples/hf/main.cc
  8. +19 −0 examples/hf/parse_args.cc
  9. +19 −0 examples/hf/parse_args.hh
  10. +22 −0 examples/posthf/be_ccpvdz_mp2.py
  11. +22 −0 examples/posthf/be_cs_14_mp2.py
  12. +21 −0 examples/setup_environment.sh
  13. +0 −1 examples/single_point/water_def2_svp.py
  14. +0 −1 examples/single_point/water_sto3g.py
  15. +21 −0 src/CMakeLists.txt
  16. +21 −3 src/molsturm/CMakeLists.txt
  17. +19 −0 src/molsturm/GuessAlgorithms.hh
  18. +19 −0 src/molsturm/IntegralOperatorBase.hh
  19. +19 −0 src/molsturm/IntegralTermContainer.hh
  20. +19 −0 src/molsturm/IopScf.hh
  21. +19 −0 src/molsturm/IopScfKeys.cc
  22. +19 −0 src/molsturm/IopScfKeys.hh
  23. +19 −0 src/molsturm/RestrictedClosedIntegralOperator.hh
  24. +19 −0 src/molsturm/RestrictedIntegralOperator.hh
  25. +19 −0 src/molsturm/ScfDebugWrapper.hh
  26. +19 −0 src/molsturm/ScfErrorLibrary.hh
  27. +19 −0 src/molsturm/ScfMsgType.hh
  28. +19 −0 src/molsturm/Version.cc
  29. +19 −0 src/molsturm/Version.hh
  30. +19 −0 src/molsturm/config.hh.in
  31. +19 −0 src/molsturm/detail/IopScfWrapper.hh
  32. +4 −4 src/molsturm/scf_guess.cc
  33. +4 −4 src/molsturm/scf_guess.hh
  34. +21 −0 src/molsturm_iface/CMakeLists.txt
  35. +20 −1 src/molsturm_iface/molsturm_iface.i
  36. +21 −0 tests/CMakeLists.txt
  37. +19 −0 tests/FunctionalityTest.cc
  38. +19 −0 tests/main.cc
  39. +21 −0 tests/molsturm_iface_tests/testdata/be_cs41.in.yaml
  40. +21 −0 tests/molsturm_iface_tests/testdata/be_sto3g.in.yaml
  41. +20 −0 tests/reference_calulations/ORCA/run_all.sh
  42. +7 −7 update_from_sister_repos.sh
  43. +4 −4 update_from_sisters.lib.sh
@@ -1,20 +1,20 @@
## ---------------------------------------------------------------------
##
## Copyright (C) 2016 by the molsturm authors
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm is free software: you can redistribute it and/or modify
## it under the terms of the GNU Lesser General Public License as published
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU Lesser General Public License for more details.
## GNU General Public License for more details.
##
## You should have received a copy of the GNU Lesser General Public License
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
@@ -1,20 +1,20 @@
## ---------------------------------------------------------------------
##
## Copyright (C) 2016 by the molsturm authors
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm is free software: you can redistribute it and/or modify
## it under the terms of the GNU Lesser General Public License as published
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU Lesser General Public License for more details.
## GNU General Public License for more details.
##
## You should have received a copy of the GNU Lesser General Public License
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
827 LICENCE

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@@ -1,5 +1,6 @@
# molsturm

Modular electronic structure theory program.


## Requirements for the python interface
@@ -12,3 +13,5 @@ In a recent Debian/Ubuntu the following should do:
```
apt-get install python3-h5py python3-yaml
```

More documentation will follow shortly ...
@@ -1,6 +1,24 @@
#
# macro to setup an example target
#
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------

function(setup_example_target TARGET)
# usually the examples are built and linked against RELEASE
# if this version is available
@@ -1,3 +1,24 @@
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------

set(SRC main.cc parse_args.cc)

# TODO Only compile release version of hf:
@@ -1,3 +1,22 @@
//
// Copyright (C) 2017 by the molsturm authors
//
// This file is part of molsturm.
//
// molsturm 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 3 of the License, or
// (at your option) any later version.
//
// molsturm is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with molsturm. If not, see <http://www.gnu.org/licenses/>.
//

#define KRIMS_INIT_EXCEPTION_SYSTEM
#include <krims/ExceptionSystem.hh>

@@ -1,3 +1,22 @@
//
// Copyright (C) 2017 by the molsturm authors
//
// This file is part of molsturm.
//
// molsturm 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 3 of the License, or
// (at your option) any later version.
//
// molsturm is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with molsturm. If not, see <http://www.gnu.org/licenses/>.
//

#include "parse_args.hh"
#include <algorithm>
#include <molsturm/read_xyz.hh>
@@ -1,3 +1,22 @@
//
// Copyright (C) 2017 by the molsturm authors
//
// This file is part of molsturm.
//
// molsturm 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 3 of the License, or
// (at your option) any later version.
//
// molsturm is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with molsturm. If not, see <http://www.gnu.org/licenses/>.
//

#pragma once
#include <gint/sturmian/atomic/NlmBasis.hh>
#include <iostream>
@@ -1,4 +1,26 @@
#!/usr/bin/env python3
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
## vi: tabstop=2 shiftwidth=2 softtabstop=2 expandtab

import molsturm
import molsturm.posthf

@@ -1,4 +1,26 @@
#!/usr/bin/env python3
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
## vi: tabstop=2 shiftwidth=2 softtabstop=2 expandtab

import molsturm
import molsturm.posthf

@@ -1,3 +1,24 @@
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------

# The relative path to the build path
BUILD_PATH="../build"

@@ -21,7 +21,6 @@
## ---------------------------------------------------------------------
## vi: tabstop=2 shiftwidth=2 softtabstop=2 expandtab


import molsturm
import water

@@ -21,7 +21,6 @@
## ---------------------------------------------------------------------
## vi: tabstop=2 shiftwidth=2 softtabstop=2 expandtab


import molsturm
import water

@@ -1,2 +1,23 @@
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------

add_subdirectory(molsturm)
add_subdirectory(molsturm_iface)
@@ -1,6 +1,24 @@
#
# set the source files.
#
## ---------------------------------------------------------------------
##
## Copyright (C) 2017 by the molsturm authors
##
## This file is part of molsturm.
##
## molsturm 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 3 of the License, or
## (at your option) any later version.
##
## molsturm is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------

set(MOLSTURM_SOURCES
scf_guess.cc
Version.cc
@@ -1,3 +1,22 @@
//
// Copyright (C) 2017 by the molsturm authors
//
// This file is part of molsturm.
//
// molsturm 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 3 of the License, or
// (at your option) any later version.
//
// molsturm is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with molsturm. If not, see <http://www.gnu.org/licenses/>.
//

#pragma once

#include "GuessAlgorithms/guess_hcore.hh"
@@ -1,3 +1,22 @@
//
// Copyright (C) 2017 by the molsturm authors
//
// This file is part of molsturm.
//
// molsturm 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 3 of the License, or
// (at your option) any later version.
//
// molsturm is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with molsturm. If not, see <http://www.gnu.org/licenses/>.
//

#pragma once
#include "IntegralTermContainer.hh"
#include "MolecularSystem.hh"
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