def OnCompareButton(self, event): selected_files = self.panel.GetSelectedFilepaths() choice = self.plotter_cbox.GetValue() try: if choice == "ebands": plotter = ElectronBandsPlotter() for filepath in selected_files: plotter.add_ebands_from_file(filepath) plotter.plot() elif choice == "edos": # Open dialog to ask the user the DOS parameters. dos_dialog = ElectronDosDialog(None) if dos_dialog.ShowModal() == wx.ID_OK: p = dos_dialog.GetParams() plotter = ElectronDosPlotter() for filepath in selected_files: plotter.add_edos_from_file(filepath, **p) plotter.plot() dos_dialog.Destroy() elif choice == "mdf": plotter = MdfPlotter() for filepath in selected_files: plotter.add_mdf_from_file(filepath, mdf_type="exc") plotter.plot() elif choice == "sigres": plotter = SigresPlotter() plotter.add_files(selected_files) plotter.plot_qpgaps() #plotter.plot_qpenes() else: awx.showErrorMessage( self, message="No function registered for choice %s" % choice) except Exception: awx.showErrorMessage(self)
def OnQpEnesCompare(self, event): """Compare the QP energies reported in the SIGRES files.""" # Instanciate the plotter and add the filepaths to the plotter. plotter = SigresPlotter() plotter.add_files(self.sigres_filepaths) # Plot the convergence of the QP energies. plotter.plot_qpenes(title="Convergence of QP energies", hspan=0.05)