Merge branch 'add-publications' of adcman/adcc into master

LICENSE_adccore

@@ -1,33 +1,33 @@
 ######################
 #--  Introduction  --#
 ######################
-adcc and the adcc source code is released under the terms of the GNU Lesser
-General Public License Version 3 (LGPLv3). This terms of release, however, do
-not apply to the adccore binary file `libadccore.so`, contained in the
-`adcc/lib` directory of the python code tarball or the python package directory.
+adcc and the adcc source code is released under the terms of the GNU General Public
+ License Version 3 (LGPLv3). This terms of release, however, do not apply to the
+adccore binary file `libadccore.so` (or a simlilarly named dylib file for MacOS),
+contained in the `adcc/lib` directory of the python code tarball or the python
+package directory.
 
-This measure was taken, since libadccore.so integrates dependencies, where the
+This measure was taken, since adccore integrates dependencies, where the
 licence terms only permit a public release in the form of a precompiled binary.
 The precise terms, which apply to the binary library blob adcc/lib/libadccore.so
-can be found in the next sections of this file. A list of components compiled
-into adcc/lib/libadccore.so is given in the last section.
+or adcc/lib/libadccore.dylib can be found in the next sections of this file.
+A list of components compiled into libadccore is given in the last section.
 
 
 #################################################################
 #--  adccore software licence agreement and limited warranty  --#
 #################################################################
 This legal document is an agreement between you, THE LICENSEE, and the
-adcc developers, THE LICENSOR. By executing the adcc/lib/adccore.so library by
+adcc developers, THE LICENSOR. By executing the adccore library by
 itself or dynamically loaded from another software, you agree to be bound by the
 terms of this agreement, which includes the Software License, Limited Warranty
 and Acknowledgment. If you do not agree to the terms presented in this
-agreement, you may not execute adcc/lib/adccore.so. Limited by the terms defined
+agreement, you may not execute adccore. Limited by the terms defined
 in the Software license shown below, the adcc developers grant THE LICENSEE a
 simple, non-exclusive, non-transferable and non-sublicensable right to use
 the software. Use in accordance with the Agreement includes installation of
-adcc/lib/adccore.so and loading, display and running of the installed library.
-LICENSEE may duplicate adcc/lib/adccore.so insofar as such duplication is
-required to use adcc/lib/adccore.so.
+adccore and loading, display and running of the installed library.
+LICENSEE may duplicate adccore insofar as such duplication is required to use adccore.
 
 
 ##########################
@@ -36,36 +36,36 @@ required to use adcc/lib/adccore.so.
 1. **Grant of a License.** Given your agreement to abide by the terms and
 conditions of this License and the Limited Warranty, the adcc developers,
 THE LICENSOR, grants you, THE LICENSEE, a non-exclusive right to use this copy
-of adcc/lib/adccore.so so long as you comply with the terms of this License.
+of adccore so long as you comply with the terms of this License.
 
 2. **Ownership of Software.** The adcc developers retain title and ownership of
 the original copy of the Software and all subsequent copies of the
-adcc/lib/adccore.so, regardless of the form or media in or on which the original
+adccore, regardless of the form or media in or on which the original
 and other copies may exist.
 
 3. **Use Restrictions.** As the Licensee, you may physically transfer
-adcc/lib/adccore.so from one computer to another and distribute copies of
-adcc/lib/adccore.so. You may, however, not modify, adapt,  translate,
+adccore from one computer to another and distribute copies of
+adccore. You may, however, not modify, adapt,  translate,
 reverse engineer, disassemble, decompile, or create derivative works based
-on adcc/lib/adccore.so.
+on adccore.
 
 4. **Limitations on Reverse Engineering, Decompilation, and Disassembly.**
-You may not reverse engineer, decompile, or disassemble adcc/lib/adccore.so,
+You may not reverse engineer, decompile, or disassemble adccore,
 except and only to the extent that such activity is expressly permitted by
 applicable law notwithstanding this limitation.
 
-5. **Limitations on Separation of Components.** adcc/lib/adccore.so is licensed
+5. **Limitations on Separation of Components.** adccore is licensed
 as a single product. Its component parts may not be separated for use on more
 than one software at once.
 
-6 **Limitations on Rental or Lease. You may not rent or lease adcc/lib/adccore.so.
+6 **Limitations on Rental or Lease. You may not rent or lease adccore.
 
 7. **Limitations on Software Transfer.** You may not transfer your rights under
  this License.
 
 8. **Termination.** Without prejudice to any other rights the adcc developers
 may terminate this License if you fail to comply with the terms and conditions
-of this License. In such event, you must destroy all copies of adcc/lib/adccore.so
+of this License. In such event, you must destroy all copies of adccore
 and all of its component parts.
 
 9. No relaxation or indulgence which any party may grant to any other party
@@ -81,9 +81,9 @@ held invalid, the remainder of the Agreement will still be in effect.
 #####################################################
 #--  Limited Warranty and Disclaimer of Warranty  --#
 #####################################################
-adcc/lib/adccore.so is provided "as is" without warranty of any kind. Further
+adccore is provided "as is" without warranty of any kind. Further
 the adcc developers do not warrant, guarantee or make any representations
-regarding the use or the results of use, of adcc/lib/adccore.so in terms of
+regarding the use or the results of use, of adccore in terms of
 correctness, reliability, accuracy or fitness for purpose. The entire risk as to
 the results and performance of the software is assumed by you. Should the
 software be defective, you and not the adcc developers assume the entire cost of

MANIFEST.in

@@ -17,6 +17,7 @@ recursive-include extension/adccore/include/adcc/ *.hh
 recursive-include extension/adccore/include/ctx/ *.hh
 include adcc/lib/libadccore.so
 include adcc/lib/libadccore.dylib
+include adcc/lib/libadccore.*.dylib
 include adcc/lib/libstdc++.so.*
 include adcc/lib/libc++.so.*
 include adcc/lib/libadccore_LICENSE

README.md

@@ -12,10 +12,16 @@ approach (ADC) on top of their self-consistent field (SCF) reference.
 For more details and installation instructions
 [see the `adcc` documentation](https://adc-connect.org).
 
+## Citation
+A preprint of our paper describing `adcc` can be found
+[on HAL](https://hal.archives-ouvertes.fr/hal-02319517)
+or [on arXiv](http://arxiv.org/pdf/1910.07757).
+
+
 ## Licence note
 The `adcc` source code contained in this repository is released
-under the [GNU Lesser General Public License v3 (LGPLv3)](LICENSE).
+under the [GNU General Public License v3 (LGPLv3)](LICENSE).
 This license does, however, not apply to the binary
-`adccore.so` file distributed inside the folder `/adcc/lib/` of
-the release tarball. For its licensing terms,
-see [LICENSE_adccore](LICENSE_adccore).
+`adccore.so` file (on Linux) or `adccore.dylib` file (on macOS)
+distributed inside the folder `/adcc/lib/` of the `adcc` release tarball.
+For its licensing terms, see [LICENSE_adccore](LICENSE_adccore).

adcc/AdcMatrix.py

@@ -7,28 +7,28 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------
 import numpy as np
 
-import libadcc
-
 from .LazyMp import LazyMp
 from .AdcMethod import AdcMethod
 from .functions import empty_like
 from .AmplitudeVector import AmplitudeVector
 
+import libadcc
+
 
 class AdcMatrix(libadcc.AdcMatrix):
     def __init__(self, method, mp_results):

adcc/AdcMethod.py

@@ -7,16 +7,16 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------

adcc/AmplitudeVector.py

@@ -7,20 +7,19 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------
-
 import libadcc
 
 BLOCK_LABELS = ["s", "d", "t"]

adcc/DataHfProvider.py

@@ -7,16 +7,16 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------

adcc/ExcitedStates.py

@@ -7,34 +7,34 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------
 import warnings
 import numpy as np
 
-from adcc import dot
-from matplotlib import pyplot as plt
-
 from .misc import cached_property
 from .timings import Timer, timed_member_call
 from .AdcMethod import AdcMethod
 from .visualisation import ExcitationSpectrum
 from .state_densities import compute_gs2state_optdm, compute_state_diffdm
 from .OneParticleOperator import product_trace
-from .solver.SolverStateBase import EigenSolverStateBase
+
+from adcc import dot
+from matplotlib import pyplot as plt
 
 from scipy import constants
+from .solver.SolverStateBase import EigenSolverStateBase
 
 
 class ExcitedStates:

adcc/HfCounterData.py

@@ -7,16 +7,16 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------

adcc/LazyMp.py

@@ -7,28 +7,28 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------
 import numpy as np
 
-import libadcc
-
 from .misc import cached_property
 from .ReferenceState import ReferenceState
 from .caching_policy import DefaultCachingPolicy
 from .OneParticleOperator import OneParticleOperator, product_trace
 
+import libadcc
+
 
 class LazyMp(libadcc.LazyMp):
     def __init__(self, hf, caching_policy=DefaultCachingPolicy()):

adcc/MoSpaces.py

@@ -7,24 +7,24 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------
-import libadcc
-
 from .backends import import_scf_results
 from .memory_pool import memory_pool
 
+import libadcc
+
 __all__ = ["MoSpaces"]
 
 

adcc/OneParticleOperator.py

@@ -7,16 +7,16 @@
 ## This file is part of adcc.
 ##
 ## adcc 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.
 ##
 ## adcc 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 adcc. If not, see <http://www.gnu.org/licenses/>.
 ##
 ## ---------------------------------------------------------------------