7. Release historyΒΆ

  • Version 1.2.6 September 12, 2019

    • More Python 3 compatibility fixes. (Unit tests pass with Python 3.6 and 3.7)
    • Fix (harmless) warning messages.
    • Code cleanups

  • Version 1.2.5 September 10, 2019

    • Python 3 compatibility.
    • Fixes in MANIFEST file.
    • Catch exception when failing to determine rotational symmetry number.

  • Version 1.2.4 September 13, 2017

    • Fix broken link to nosetests in docs.

  • Version 1.2.3 September 1, 2017

    • First release in molmod channel on Anaconda.

  • Version 1.2.2 August 10, 2017

    • Fix typos in the docs.

  • Version 1.2.1 August 09, 2017

    • Git is no longer needed when installing from pip.

  • Version 1.2.0 August 04, 2017

    • Restructured package, such that it can be installed with setuptools
    • Tests are installed as well
    • Packaging for PyPI, Github source, anaconda.org using Travis Deployment
    • Deployment of website with Travis
    • Lowercase package filenames

  • Version 1.1.0 July 9, 2017

    • Fix bug in CP2K fixed atom loader.
    • Fixed link to CP2K website.
    • Improved format for atom indices: comments are allowed and shift can be set in the file.
    • tamkin-driver support for CP2K and VASP
    • tesing on Travis-CI

  • Version 1.0.9 May 2, 2016

    • Improved VASP IO routine, option to pass OUTCAR file of single point calculation used for a refined energy calculation.
    • Use two digits in temperature filename of tamkin-driver.py.

  • Version 1.0.8 February 5, 2016

    • The script tamkin-driver.py now reads the fixed atoms from the Gaussian fchk file and carries out a PHVA analysis if fixed atoms are present.
    • The load_indices now also handles ranges of atoms.

  • Version 1.0.7 October 30, 2015

    • Improved VASP IO (partial Hessians and compatibility with different VASP versions)
    • Improved CP2K IO (partial Hessians and array with fixed atoms)
    • More output is written by the script tamkin-driver.py
    • Fixed mistakes in the installation instructions.

  • Version 1.0.6 September 27, 2014

    • More robust internal rotor code

  • Version 1.0.5 September 9, 2014

    • Several bug fixes and cleanups

  • Version 1.0.4 August 8, 2014

    • Improved tamkin-driver.py with improved documentation.
    • Added missing test file.

  • Version 1.0.3 August 7, 2014

    • Fix bug in load_rotscan_g03log. This function now also works with G09.
    • More output (rotors and tunneling correction)
    • Initial version of the TAMkin driver script

  • Version 1.0.2 August 5, 2014

    • Add some statistics to several plots
    • Make the output of dump_modes_gaussian compatible with Avogadro.

  • Version 1.0.1 April 2, 2014

    • Bug fix related to reading CP2K output files.
    • Bug fix for linear molecules when option treatment=Full() is used in the normal mode analysis.

  • Version 1.0.0 December 6, 2013

    • Initial release through github.