Navigation
Home
Download
Installing
Gallery

What's new
Hints and tricks
Manual
pyviblib class library
Relevant papers
Supplementary material

Acknowledgements
License
Citing PyVib2
Links
Miscellanea
What's new in PyVib2 1.1

  * Added initial support for plotting of experimental Raman/ROA and
    Degree of circularity spectra with possibilities to :
    - combine several single measurements;
    - smooth the curves with the Savitzky-Golay filter (symmetric window);
    - normalize the Raman and ROA spectra to the laser energy.
  * Results of calculations of Raman and IR can be opened. The lacking ROA and
    VCD tensors are filled with zeros.
  * Changes in the Raman/ROA generation interface :
    - the cross-sections themselves will be represented rather than
      the combinations of the correspondent invariants;
    - added a check button to the first tab for inverting the sign of ROA.
  * Raman/ROA intensities are shown in the message bar if the mouse is
    moving over the spectra.
  * Inverting the sign of ROA spectra is available on the ROA tab of a
    spectra settings dialog.
  * The units of Raman/ROA spectra in the curve representations are changed
    from A**2 / sr / cm**(-1) to A**2 cm / sr.
  * Added an informational message detailing how to deal if the utilities for
    creation of animations of vibrations are missing.
  * Added a snapshot button to :
    - window for exploring a single vibration;
    - window for exploring two vibrations;
    - ACP tab of the Raman/ROA generation interface.
  * Atom labels are rendered from now on in the dialog for customizing of the
    isotope composition of a molecule.
  * The function for searching if a command on PATH is reimplemented.
    It does not require anymore an external call of the which command.
  * Added export to Gaussian input files.

 SourceForge.net Logo