diff --git a/ANNOUNCE b/ANNOUNCE index 5da8bc26e..cbc9792fb 100644 --- a/ANNOUNCE +++ b/ANNOUNCE @@ -4,12 +4,10 @@ cclib is an open source library, written in Python, for parsing and interpreting Among other data, cclib extracts: - * coordinates and energies - * geometry optimization data - * atomic orbital information - * molecular orbital data - * vibrational modes - * results of TD-DFT calculations + * results of SCF, post-Hartree-Fock, TD-DFT and other calculations + * coordinates, energies and geometry optimization data + * information about atomic and molecular orbitals + * vibrational modes, excited states and transitions * charges and electrostatic moments (For a complete list see http://cclib.github.io/data.html). @@ -18,7 +16,7 @@ cclib also provides some calculation methods for interpreting the electronic pro * Mulliken and Lowdin population analyses * Overlap population analysis - * Calculation of Mayer's bond orders. + * Mayer's bond orders (For a complete list see http://cclib.github.io/methods.html). @@ -31,7 +29,7 @@ If you need help, find a bug, want new features or have any questions, please se If your published work uses cclib, please support its development by citing the following article: N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008) You can also specifically reference this version of cclib as: - Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of cclib version 1.4. 2016. http://dx.doi.org/10.5281/zenodo.50324 + Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of cclib version 1.5. 2016. http://dx.doi.org/10.5281/zenodo.60670 Regards, The cclib development team @@ -40,6 +38,6 @@ The cclib development team Summary of changes since last version: Support for reading and writing CJSON files - New parser: cclib nor parses MOPAC files + New parser: cclib now parses MOPAC files New attribute time for tracking coordinates in trajectories New attribute metadata for miscellaneous data not in other attributes diff --git a/CHANGELOG b/CHANGELOG index a1552457c..e523283a4 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -4,9 +4,10 @@ Features: * Support for both reading and writing CJSON (Sanjeed Schamnad) * New parser: cclib can now parse MOPAC files (Geoff Hutchison) * New attribute time tracks coordinated for dynamics jobs (Ramon Crehuet) - * New attribute metadata holds miscellaneous information not in other attributes + * New attribute metadata holds miscellaneous information not in other attributes (bwang2453) * Extract moments attribute for Gaussian (Geoff Hutchison) * Extract atombasis for ADF in simple cases (Felix Plaser) + * License change to BSD 3-Clause License Bugfixes: * Correct parsing of several attributes for ROHF calculations diff --git a/LICENSE b/LICENSE index 5ab7695ab..91a60eb79 100644 --- a/LICENSE +++ b/LICENSE @@ -1,504 +1,29 @@ - GNU LESSER GENERAL PUBLIC LICENSE - Version 2.1, February 1999 - - Copyright (C) 1991, 1999 Free Software Foundation, Inc. - 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - -[This is the first released version of the Lesser GPL. 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IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/README.md b/README.md index 432af615b..2b171546c 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,10 @@ ### cclib -[![DOI](https://zenodo.org/badge/doi/10.5281/zenodo.50324.svg)](http://dx.doi.org/10.5281/zenodo.50324) +[![DOI](https://zenodo.org/badge/doi/10.5281/zenodo.50324.svg)](http://dx.doi.org/10.5281/zenodo.60670) [![PyPI version](http://img.shields.io/pypi/v/cclib.svg?style=flat)](https://pypi.python.org/pypi/cclib) [![GitHub release](https://img.shields.io/github/release/cclib/cclib.svg?style=flat)](https://github.com/cclib/cclib/releases) [![build status](http://img.shields.io/travis/cclib/cclib/master.svg?style=flat)](https://travis-ci.org/cclib/cclib) -[![license](http://img.shields.io/badge/license-LGPLv2.1-blue.svg?style=flat)](https://github.com/cclib/cclib/blob/master/LICENSE) +[![license](http://img.shields.io/badge/license-BSD-blue.svg?style=flat)](https://github.com/cclib/cclib/blob/master/LICENSE) cclib logo diff --git a/THANKS b/THANKS index f2bfada84..20df6f1e6 100644 --- a/THANKS +++ b/THANKS @@ -1,45 +1,55 @@ -The developers of cclib would like the thank the following (in alphabetical order) who have contributed in some way to cclib: +We would like the thank the following who have contributed in some way to cclib: Nuno Bandeira -- for bug reporting Björn Baumeier -- for bug reporting Dermot Brougham -- for bug reporting +bwang2453 -- for patches and new features Avril Coghlan -- for designing the cclib logo +Ramon Crehuet -- for new features Björn Dahlgren -- for bug reporting Yafei Dai -- for bug reporting Abhishek Dey -- for bug reporting Matt Ernst -- for patches Clyde Fare -- for bug reporting and patches Christos Garoufalis -- for bug reporting -Sagar Gaur -- for bug fixes +Sagar Gaur -- for patches glideht -- for bug reporting Edward Holland -- for patches Karen Hemelsoet -- for bug reporting Ian Hovell -- for bug reporting +Geoff Hutchison -- for patches, files and a new parser Julien Idé -- for bug reporting csjacky -- for bug reporting Russell Johnson -- for providing CCCBDB (NIST) logfiles Jerome Kieffer -- for bug reporting Greg Magoon -- for bug reporting and patches Scott McKechnie -- for bug reporting +mkrompiec -- for contributing test files mwykes -- for bug reporting and patches Alexis Otero-Calvis -- for bug reporting Rob Paton -- for creating and running Jaguar test jobs Martin Peeks -- for patches -Felix Plasser -- for bug reporting and contributing files +Felix Plasser -- for fixes, patches and contributing files Martin Rahm -- for bug reporting Marius Retegan -- for bug reporting Tamilmani S -- for bug reporting Melchor Sanchez -- for bug reporting Alex Schild -- for ideas and contributing test files +Sanjeed Schamnad -- for patches new features Jen Schwartz -- for helping create and run Jaguar 6.0 test jobs Tiago Silva -- for bug reporting Pavel Solntsev -- for bug reporting Ben Stein -- for patches Adam Swanson -- for bug reporting -Joe Townsend -- for giving multiple GAMESS files to test on +Joe Townsend -- for contributing multiple GAMESS files to test on Chengju Wang -- for bug reporting Andrew Warden -- for bug reporting Samuel Wilson -- for bug reporting Fedor Zhuravlev -- for patches Please let us know if we have omitted someone from this list. +Developers of cclib +Eric J. Berquist +Karol M. Langner +Noel M. O'Boyle +Adam L. Tenderholt diff --git a/data/regression_download.sh b/data/regression_download.sh index 764414a93..440174db2 100644 --- a/data/regression_download.sh +++ b/data/regression_download.sh @@ -1,4 +1,9 @@ #!/bin/bash +# +# Copyright (c) 2016, the cclib development team +# +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. if [ -d regression/.git ]; then if [ -e regression/README.md ] && [ $(head -1 regression/README.md | cut -d " " -f 2) == "cclib-data" ]; then diff --git a/manifest.py b/manifest.py index 2eefb9d89..916106160 100644 --- a/manifest.py +++ b/manifest.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2014, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Create a MANIFEST file for distributing soruces with distutils.""" @@ -25,7 +22,7 @@ files.append(os.path.join("src", "scripts", "ccwrite")) files.append(os.path.join("src", "scripts", "cda")) -folders = ['bridge', 'method', 'parser', 'progress', 'writer'] +folders = ['bridge', 'io', 'method', 'parser', 'progress'] for folder in folders: files.extend(glob.glob(os.path.join(source,folder,'*.py'))) diff --git a/old/downloadwiki.py b/old/downloadwiki.py index 9c77707c1..9a4cc744a 100644 --- a/old/downloadwiki.py +++ b/old/downloadwiki.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.sf.net), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. import urllib diff --git a/setup.py b/setup.py index 1c4e0ed48..8a5069fdf 100755 --- a/setup.py +++ b/setup.py @@ -1,14 +1,9 @@ -#!/usr/bin/env python3 +# -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """cclib: parsers and algorithms for computational chemistry @@ -25,7 +20,7 @@ Environment :: Console Intended Audience :: Science/Research Intended Audience :: Developers -License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL) +License :: OSI Approved :: BSD License Natural Language :: English Operating System :: OS Independent Programming Language :: Python @@ -45,11 +40,11 @@ def setup_cclib(): # The list of packages to be installed. cclib_packages = [ 'cclib', + 'cclib.bridge', + 'cclib.io', + 'cclib.method', 'cclib.parser', 'cclib.progress', - 'cclib.method', - 'cclib.bridge', - 'cclib.io' ] doclines = __doc__.split("\n") @@ -62,7 +57,7 @@ def setup_cclib(): author_email = "cclib-users@lists.sourceforge.net", maintainer = "cclib development team", maintainer_email = "cclib-users@lists.sourceforge.net", - license = "LGPL", + license = "BSD 3-Clause License", description = doclines[0], long_description = "\n".join(doclines[2:]), classifiers = classifiers.split("\n"), diff --git a/src/cclib/__init__.py b/src/cclib/__init__.py index 6e84e13a4..17f60c02e 100644 --- a/src/cclib/__init__.py +++ b/src/cclib/__init__.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """A library for parsing and interpreting results from computational chemistry packages. diff --git a/src/cclib/bridge/__init__.py b/src/cclib/bridge/__init__.py index fce964243..060e99943 100644 --- a/src/cclib/bridge/__init__.py +++ b/src/cclib/bridge/__init__.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2014, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Facilities for moving parsed data to other cheminformatic libraries.""" diff --git a/src/cclib/bridge/cclib2biopython.py b/src/cclib/bridge/cclib2biopython.py index 47e89efb9..1aaa4e760 100644 --- a/src/cclib/bridge/cclib2biopython.py +++ b/src/cclib/bridge/cclib2biopython.py @@ -1,13 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. - +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Bridge for using cclib data in biopython (http://biopython.org).""" try: diff --git a/src/cclib/bridge/cclib2openbabel.py b/src/cclib/bridge/cclib2openbabel.py index 631d88866..0c1443a4d 100644 --- a/src/cclib/bridge/cclib2openbabel.py +++ b/src/cclib/bridge/cclib2openbabel.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2009-2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Bridge between cclib data and openbabel (http://openbabel.org).""" diff --git a/src/cclib/bridge/cclib2pyquante.py b/src/cclib/bridge/cclib2pyquante.py index af1fc1937..5dc10b592 100644 --- a/src/cclib/bridge/cclib2pyquante.py +++ b/src/cclib/bridge/cclib2pyquante.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2013, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Bridge for using cclib data in PyQuante (http://pyquante.sourceforge.net).""" diff --git a/src/cclib/io/__init__.py b/src/cclib/io/__init__.py index 97c01583b..493bd2ee6 100644 --- a/src/cclib/io/__init__.py +++ b/src/cclib/io/__init__.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Contains all writers for standard chemical representations""" diff --git a/src/cclib/io/ccio.py b/src/cclib/io/ccio.py index b343964b1..0ce61c3de 100644 --- a/src/cclib/io/ccio.py +++ b/src/cclib/io/ccio.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2009-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Tools for identifying, reading and writing files and streams.""" diff --git a/src/cclib/io/cjsonreader.py b/src/cclib/io/cjsonreader.py index 59716df13..d19c23665 100644 --- a/src/cclib/io/cjsonreader.py +++ b/src/cclib/io/cjsonreader.py @@ -1,14 +1,10 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. + import json from ..parser.data import ccData diff --git a/src/cclib/io/cjsonwriter.py b/src/cclib/io/cjsonwriter.py index 758840040..0be7c5eb0 100644 --- a/src/cclib/io/cjsonwriter.py +++ b/src/cclib/io/cjsonwriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """A writer for chemical JSON (CJSON) files.""" diff --git a/src/cclib/io/cmlwriter.py b/src/cclib/io/cmlwriter.py index aad1b39c5..5297c4c73 100644 --- a/src/cclib/io/cmlwriter.py +++ b/src/cclib/io/cmlwriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """A writer for chemical markup language (CML) files.""" diff --git a/src/cclib/io/filewriter.py b/src/cclib/io/filewriter.py index b7a0bf85d..743f82d20 100644 --- a/src/cclib/io/filewriter.py +++ b/src/cclib/io/filewriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Generic file writer and related tools""" diff --git a/src/cclib/io/xyzwriter.py b/src/cclib/io/xyzwriter.py index b542b0843..5ab67c288 100644 --- a/src/cclib/io/xyzwriter.py +++ b/src/cclib/io/xyzwriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """A writer for XYZ (Cartesian coordinate) files.""" diff --git a/src/cclib/method/__init__.py b/src/cclib/method/__init__.py index aaa58efea..29fc524c0 100644 --- a/src/cclib/method/__init__.py +++ b/src/cclib/method/__init__.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Example analyses and calculations based on data parsed by cclib.""" diff --git a/src/cclib/method/calculationmethod.py b/src/cclib/method/calculationmethod.py index 96163af2d..3a31dd627 100644 --- a/src/cclib/method/calculationmethod.py +++ b/src/cclib/method/calculationmethod.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2015, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Abstract based class for cclib methods.""" diff --git a/src/cclib/method/cda.py b/src/cclib/method/cda.py index 62d5a17b4..8cda6b739 100644 --- a/src/cclib/method/cda.py +++ b/src/cclib/method/cda.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Charge Decomposition Analysis (CDA)""" diff --git a/src/cclib/method/cspa.py b/src/cclib/method/cspa.py index d6190a6bf..fc8fd7a06 100644 --- a/src/cclib/method/cspa.py +++ b/src/cclib/method/cspa.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """C-squared population analysis.""" diff --git a/src/cclib/method/density.py b/src/cclib/method/density.py index 1ef2c135f..aa8dbb2f7 100644 --- a/src/cclib/method/density.py +++ b/src/cclib/method/density.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Building the density matrix from data parsed by cclib.""" diff --git a/src/cclib/method/electrons.py b/src/cclib/method/electrons.py index 09311b4f1..dd36de6a1 100644 --- a/src/cclib/method/electrons.py +++ b/src/cclib/method/electrons.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculate properties for electrons.""" diff --git a/src/cclib/method/fragments.py b/src/cclib/method/fragments.py index c73ecddfa..7cd277400 100644 --- a/src/cclib/method/fragments.py +++ b/src/cclib/method/fragments.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Fragment analysis based on parsed ADF data.""" diff --git a/src/cclib/method/lpa.py b/src/cclib/method/lpa.py index 617668df7..b9c9e6581 100644 --- a/src/cclib/method/lpa.py +++ b/src/cclib/method/lpa.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Löwdin population analysis.""" diff --git a/src/cclib/method/mbo.py b/src/cclib/method/mbo.py index 3047349d3..4d0c85b38 100644 --- a/src/cclib/method/mbo.py +++ b/src/cclib/method/mbo.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculation of Mayer's bond orders based on data parsed by cclib.""" diff --git a/src/cclib/method/mpa.py b/src/cclib/method/mpa.py index 778beca58..6990099bd 100644 --- a/src/cclib/method/mpa.py +++ b/src/cclib/method/mpa.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculation of Mulliken population analysis (MPA) based on data parsed by cclib.""" diff --git a/src/cclib/method/nuclear.py b/src/cclib/method/nuclear.py index c1578b33a..f42b99a5e 100644 --- a/src/cclib/method/nuclear.py +++ b/src/cclib/method/nuclear.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculate properties of nuclei based on data parsed by cclib.""" diff --git a/src/cclib/method/opa.py b/src/cclib/method/opa.py index a9270cd44..f793e34ed 100644 --- a/src/cclib/method/opa.py +++ b/src/cclib/method/opa.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculation of overlap population analysis based on cclib data.""" diff --git a/src/cclib/method/population.py b/src/cclib/method/population.py index d4e93a1fa..86ee69f07 100644 --- a/src/cclib/method/population.py +++ b/src/cclib/method/population.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2015, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Population analyses based on cclib data.""" diff --git a/src/cclib/method/volume.py b/src/cclib/method/volume.py index 52088b17b..8ef6f354b 100644 --- a/src/cclib/method/volume.py +++ b/src/cclib/method/volume.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Calculation methods related to volume based on cclib data.""" diff --git a/src/cclib/parser/__init__.py b/src/cclib/parser/__init__.py index f7d9c9e5b..db29bdc42 100644 --- a/src/cclib/parser/__init__.py +++ b/src/cclib/parser/__init__.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Contains parsers for all supported programs""" @@ -32,4 +27,4 @@ from .psiparser import Psi from .qchemparser import QChem -from .data import ccData \ No newline at end of file +from .data import ccData diff --git a/src/cclib/parser/adfparser.py b/src/cclib/parser/adfparser.py index 4beed4510..9f36cd671 100644 --- a/src/cclib/parser/adfparser.py +++ b/src/cclib/parser/adfparser.py @@ -1,14 +1,9 @@ -# -*- coding: utf-8 -*- +## -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for ADF output files""" diff --git a/src/cclib/parser/daltonparser.py b/src/cclib/parser/daltonparser.py index 696fa2f66..ed3667e7a 100644 --- a/src/cclib/parser/daltonparser.py +++ b/src/cclib/parser/daltonparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2015, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for DALTON output files""" diff --git a/src/cclib/parser/data.py b/src/cclib/parser/data.py index 9fd0d8ebb..d62db1824 100644 --- a/src/cclib/parser/data.py +++ b/src/cclib/parser/data.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Classes and tools for storing and handling parsed data""" diff --git a/src/cclib/parser/gamessparser.py b/src/cclib/parser/gamessparser.py index 4645eefe6..c4cd0b34a 100644 --- a/src/cclib/parser/gamessparser.py +++ b/src/cclib/parser/gamessparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for GAMESS(US) output files""" diff --git a/src/cclib/parser/gamessukparser.py b/src/cclib/parser/gamessukparser.py index 5f9fe9e1f..ff9e3018f 100644 --- a/src/cclib/parser/gamessukparser.py +++ b/src/cclib/parser/gamessukparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for GAMESS-UK output files""" diff --git a/src/cclib/parser/gaussianparser.py b/src/cclib/parser/gaussianparser.py index c91ccc448..f8c2fb7d1 100644 --- a/src/cclib/parser/gaussianparser.py +++ b/src/cclib/parser/gaussianparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for Gaussian output files""" diff --git a/src/cclib/parser/jaguarparser.py b/src/cclib/parser/jaguarparser.py index 81ad111a7..5912a23f0 100644 --- a/src/cclib/parser/jaguarparser.py +++ b/src/cclib/parser/jaguarparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for Jaguar output files""" diff --git a/src/cclib/parser/logfileparser.py b/src/cclib/parser/logfileparser.py index 8566f2ae8..e623e84f9 100644 --- a/src/cclib/parser/logfileparser.py +++ b/src/cclib/parser/logfileparser.py @@ -1,15 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. - +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Generic output file parser and related tools""" diff --git a/src/cclib/parser/molproparser.py b/src/cclib/parser/molproparser.py index c4014eceb..337e1f7ec 100644 --- a/src/cclib/parser/molproparser.py +++ b/src/cclib/parser/molproparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for Molpro output files""" diff --git a/src/cclib/parser/mopacparser.py b/src/cclib/parser/mopacparser.py index c3184bad9..451ba3443 100644 --- a/src/cclib/parser/mopacparser.py +++ b/src/cclib/parser/mopacparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for MOPAC output files""" diff --git a/src/cclib/parser/nwchemparser.py b/src/cclib/parser/nwchemparser.py index 47a09852f..ff16d79c1 100644 --- a/src/cclib/parser/nwchemparser.py +++ b/src/cclib/parser/nwchemparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2008-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for NWChem output files""" diff --git a/src/cclib/parser/orcaparser.py b/src/cclib/parser/orcaparser.py index 231c51004..87933b1ac 100644 --- a/src/cclib/parser/orcaparser.py +++ b/src/cclib/parser/orcaparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2007-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for ORCA output files""" diff --git a/src/cclib/parser/psiparser.py b/src/cclib/parser/psiparser.py index 701df18d2..78dd3cf4c 100644 --- a/src/cclib/parser/psiparser.py +++ b/src/cclib/parser/psiparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2008-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for Psi3 and Psi4 output files""" diff --git a/src/cclib/parser/qchemparser.py b/src/cclib/parser/qchemparser.py index f98ad8625..9bbc8ca78 100644 --- a/src/cclib/parser/qchemparser.py +++ b/src/cclib/parser/qchemparser.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2014-2016, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Parser for Q-Chem output files""" diff --git a/src/cclib/parser/utils.py b/src/cclib/parser/utils.py index 020f5abee..f534caec5 100644 --- a/src/cclib/parser/utils.py +++ b/src/cclib/parser/utils.py @@ -1,14 +1,9 @@ # -*- coding: utf-8 -*- # -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# Copyright (c) 2016, the cclib development team # -# Copyright (C) 2006-2014, the cclib development team -# -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Utilities often used by cclib parsers and scripts""" diff --git a/src/cclib/progress/__init__.py b/src/cclib/progress/__init__.py index 8fbae0e88..48163845b 100644 --- a/src/cclib/progress/__init__.py +++ b/src/cclib/progress/__init__.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2014, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. import sys diff --git a/src/cclib/progress/qt4progress.py b/src/cclib/progress/qt4progress.py index 85ec93eda..eb1614f5c 100644 --- a/src/cclib/progress/qt4progress.py +++ b/src/cclib/progress/qt4progress.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. from PyQt4 import QtGui,QtCore diff --git a/src/cclib/progress/textprogress.py b/src/cclib/progress/textprogress.py index 0b23fe43b..c21e480f6 100644 --- a/src/cclib/progress/textprogress.py +++ b/src/cclib/progress/textprogress.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. from __future__ import print_function import sys diff --git a/test/__init__.py b/test/__init__.py index 12f83579b..f397d48a6 100644 --- a/test/__init__.py +++ b/test/__init__.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests and parser data tests for cclib.""" diff --git a/test/bridge/testopenbabel.py b/test/bridge/testopenbabel.py index 7f0e04230..e3ba745d7 100644 --- a/test/bridge/testopenbabel.py +++ b/test/bridge/testopenbabel.py @@ -1,3 +1,10 @@ +# -*- coding: utf-8 -*- +# +# Copyright (c) 2016, the cclib development team +# +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. + import os import unittest diff --git a/test/data/__init__.py b/test/data/__init__.py index 7060ecade..94ff6941f 100644 --- a/test/data/__init__.py +++ b/test/data/__init__.py @@ -1,11 +1,8 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Data tests for cclib.""" diff --git a/test/data/common.py b/test/data/common.py index b9673107d..9e0240b3e 100644 --- a/test/data/common.py +++ b/test/data/common.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Functions used across multiple data tests.""" diff --git a/test/data/skip.py b/test/data/skip.py index 9884730b8..24647a300 100644 --- a/test/data/skip.py +++ b/test/data/skip.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Tools for skipping data tests in cclib.""" @@ -32,4 +29,4 @@ def testwrapper(self, *args, **kwargs): else: testfunc(self, *args, **kwargs) return testwrapper - return testdecorator \ No newline at end of file + return testdecorator diff --git a/test/data/testBasis.py b/test/data/testBasis.py index 02a821113..a8a094b21 100644 --- a/test/data/testBasis.py +++ b/test/data/testBasis.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006,2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test logfiles related to basis sets""" diff --git a/test/data/testCC.py b/test/data/testCC.py index 98317a772..3c9951430 100644 --- a/test/data/testCC.py +++ b/test/data/testCC.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test coupled cluster logfiles""" diff --git a/test/data/testCI.py b/test/data/testCI.py index e1ee7cd33..188a7f3c7 100644 --- a/test/data/testCI.py +++ b/test/data/testCI.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2008,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test configuration interaction (CI) logfiles in cclib""" diff --git a/test/data/testCore.py b/test/data/testCore.py index 89bee44f3..9493ebff3 100644 --- a/test/data/testCore.py +++ b/test/data/testCore.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test logfiles with core electron data in cclib""" diff --git a/test/data/testGeoOpt.py b/test/data/testGeoOpt.py index 6a4630719..8be5b0b96 100644 --- a/test/data/testGeoOpt.py +++ b/test/data/testGeoOpt.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006,2007,2009,2012-2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test geometry optimization logfiles in cclib""" diff --git a/test/data/testMP.py b/test/data/testMP.py index ff89a8e2d..b9192857b 100644 --- a/test/data/testMP.py +++ b/test/data/testMP.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test Moller-Plesset logfiles in cclib""" diff --git a/test/data/testPolar.py b/test/data/testPolar.py index a180b468e..e1aad5a7d 100644 --- a/test/data/testPolar.py +++ b/test/data/testPolar.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test logfiles with (non)linear response output in cclib""" diff --git a/test/data/testSP.py b/test/data/testSP.py index 2e501724d..47fe552ea 100644 --- a/test/data/testSP.py +++ b/test/data/testSP.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006-2010,2012-2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test single point logfiles in cclib.""" diff --git a/test/data/testSPun.py b/test/data/testSPun.py index cde41c630..d3182a543 100644 --- a/test/data/testSPun.py +++ b/test/data/testSPun.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006,2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test unrestrictied single point logfiles in cclib""" diff --git a/test/data/testScan.py b/test/data/testScan.py index 3bf484527..d88639606 100644 --- a/test/data/testScan.py +++ b/test/data/testScan.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test scan logfiles in cclib""" diff --git a/test/data/testTD.py b/test/data/testTD.py index 7fae27d91..f5147999a 100644 --- a/test/data/testTD.py +++ b/test/data/testTD.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2008,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test single point time-dependent logfiles in cclib""" diff --git a/test/data/testTDun.py b/test/data/testTDun.py index fd244cfa2..5a1b8c6c1 100644 --- a/test/data/testTDun.py +++ b/test/data/testTDun.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test single point, unrestricted time-dependent logfiles in cclib""" diff --git a/test/data/testvib.py b/test/data/testvib.py index f290ee9ea..c4d864a58 100644 --- a/test/data/testvib.py +++ b/test/data/testvib.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2006,2007,2012,2014,2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test logfiles with vibration output in cclib""" diff --git a/test/io/testccio.py b/test/io/testccio.py index a78375f5f..d7a03d4b7 100644 --- a/test/io/testccio.py +++ b/test/io/testccio.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for parser ccio module.""" diff --git a/test/io/testfilewriter.py b/test/io/testfilewriter.py index 06e6d8e27..c2d4a1a95 100644 --- a/test/io/testfilewriter.py +++ b/test/io/testfilewriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for writer xyzwriter module.""" diff --git a/test/io/testxyzwriter.py b/test/io/testxyzwriter.py index cac7b1bfc..f7350b819 100644 --- a/test/io/testxyzwriter.py +++ b/test/io/testxyzwriter.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for writer xyzwriter module.""" diff --git a/test/method/testcda.py b/test/method/testcda.py index 1a7df46b4..b0ebf2dea 100644 --- a/test/method/testcda.py +++ b/test/method/testcda.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007-2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test the CDA method in cclib""" diff --git a/test/method/testelectrons.py b/test/method/testelectrons.py index 2c1e8ce41..39f8c0dda 100644 --- a/test/method/testelectrons.py +++ b/test/method/testelectrons.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test the Electrons method in cclib""" diff --git a/test/method/testmbo.py b/test/method/testmbo.py index 2069fdc36..97e7347a1 100644 --- a/test/method/testmbo.py +++ b/test/method/testmbo.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test the MBO method in cclib""" diff --git a/test/method/testnuclear.py b/test/method/testnuclear.py index 63b676270..8eab9413c 100644 --- a/test/method/testnuclear.py +++ b/test/method/testnuclear.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2014-2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test the Nuclear method in cclib""" diff --git a/test/method/testpopulation.py b/test/method/testpopulation.py index 41e97e939..4361e1bcc 100644 --- a/test/method/testpopulation.py +++ b/test/method/testpopulation.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2007,2012,2014-2016 the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Test the various population analyses (MPA, LPA, CSPA) in cclib""" diff --git a/test/parser/testdata.py b/test/parser/testdata.py index 9fd3611de..b932c4da1 100644 --- a/test/parser/testdata.py +++ b/test/parser/testdata.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for parser data module.""" diff --git a/test/parser/testlogfileparser.py b/test/parser/testlogfileparser.py index ccbcd627a..1aed4c0fb 100644 --- a/test/parser/testlogfileparser.py +++ b/test/parser/testlogfileparser.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for parser logfileparser module.""" diff --git a/test/parser/testutils.py b/test/parser/testutils.py index c37618fa8..e178b08a8 100644 --- a/test/parser/testutils.py +++ b/test/parser/testutils.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Unit tests for parser utils module.""" diff --git a/test/run_regressions.py b/test/run_regressions.py index c2fdb0485..3ce6c92f4 100644 --- a/test/run_regressions.py +++ b/test/run_regressions.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """This script runs the regression framework in the cclib-data repostiory.""" diff --git a/test/test_bridge.py b/test/test_bridge.py index 3fe3075d0..51ca40bc7 100644 --- a/test/test_bridge.py +++ b/test/test_bridge.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Run bridge unit tests for cclib.""" diff --git a/test/test_data.py b/test/test_data.py index ca6e0ac88..ada207a24 100644 --- a/test/test_data.py +++ b/test/test_data.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Run data tests for cclib.""" diff --git a/test/test_io.py b/test/test_io.py index aa8a331ca..9e8463501 100644 --- a/test/test_io.py +++ b/test/test_io.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015-2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Run writer unit tests for cclib.""" diff --git a/test/test_method.py b/test/test_method.py index 56172a5ea..1912608b1 100644 --- a/test/test_method.py +++ b/test/test_method.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2016, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Run method unit tests for cclib.""" diff --git a/test/test_parser.py b/test/test_parser.py index 4aabc011b..3991ab0a9 100644 --- a/test/test_parser.py +++ b/test/test_parser.py @@ -1,12 +1,9 @@ -# This file is part of cclib (http://cclib.github.io), a library for parsing -# and interpreting the results of computational chemistry packages. +# -*- coding: utf-8 -*- # -# Copyright (C) 2015, the cclib development team +# Copyright (c) 2016, the cclib development team # -# The library is free software, distributed under the terms of -# the GNU Lesser General Public version 2.1 or later. You should have -# received a copy of the license along with cclib. You can also access -# the full license online at http://www.gnu.org/copyleft/lgpl.html. +# This file is part of cclib (http://cclib.github.io) and is distributed under +# the terms of the BSD 3-Clause License. """Run parser unit tests for cclib."""