Hints and tricks
pyviblib class library
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.