.. : MolMod is a collection of molecular modelling tools for python. : Copyright (C) 2007 - 2019 Toon Verstraelen , Center : for Molecular Modeling (CMM), Ghent University, Ghent, Belgium; all rights : reserved unless otherwise stated. : : This file is part of MolMod. : : MolMod is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : MolMod is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see : : -- Release history ############### **Version 1.4.8** June 16, 2020 - Switch to PyTest for testing. The ``zip_unsafe`` option is no longer needed in ``setup.py``, because pytest can also collect unit tests inside egg installs. **Version 1.4.7** May 14, 2020 - Fix version in the NumPy dependency (at least 1.16.00). This is needed to avoid data structure incompatibility issues in the Cython extension. **Version 1.4.6** May 12, 2020 - Bug fix for Python 3.8. **Version 1.4.5** September 11, 2019 - Conda packages for Python 3.7. - Fix bug in bond-order algorithm in MolecularGraph. - Make buffer tricks work in Python 2 and 3 in Graph class. - Document algorithm to detect bonds. - Fix unicode issues **Version 1.4.4** November 20, 2017 - Fix Python 3 bug in CHK format - Fix counter error in ring detection (Patrik Marschalik) **Version 1.4.3** August 29, 2017 - First release on molmod conda channel. **Version 1.4.2** August 18, 2017 - Fix bugs in the internal ``.chk`` file format. **Version 1.4.1** August 7, 2017 - Fix windows compatibility bug. **Version 1.4.0** August 6, 2017 - Testing on Windows instances with AppVeyor, with deployment of Windows packages to anaconda. - Testing on Travis with OSX instances, with deployment of OSX packages to anaconda. - Fix tests failing due to unfortunate random numbers. - Skip tests on known weaknesses of binning. **Version 1.3.5** August 5, 2017 - Python 3 bug fix **Version 1.3.4** August 5, 2017 - Python 3 bug fixes **Version 1.3.2** August 3, 2017 - Specify versions of dependencies in setup.py. **Version 1.3.1** August 3, 2017 - Fix parallel testing issue with ``tmpdir`` contextwrapper. **Version 1.3.0** August 3, 2017 - Python 3 support. **Version 1.2.1** August 2, 2017 - Switch to setuptools in setup.py. - Use Cython to compile the extension instead of f2py. - Use Conda for testing on Travis-CI. - Automatic deployment of new version on PyPI, Github and anaconda.org - Simplified installation. - Many cleanups. - Fix mistake in the Kabsch algorithm. **Version 1.1** September 9, 2014 - DLPoly history reader also works for restarted calculation. - Testing on Travis-CI - Various small improvements **Version 1.0** June 5, 2013 - First stable release of MolMod on Github.