Release historyΒΆ

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.