def setup_layout(self): play_box = HBox(tuple(self.play_widgets.values())) particles_hboxes = [] for k in self.particles_widgets: self.particles_labels[k].layout = Layout(width='200px') self.particles_widgets[k].layout = Layout(width='200px') particles_hboxes.append( HBox([self.particles_labels[k], self.particles_widgets[k]])) particles_label = HTML(value='<b>Particles parameters</b>') particles_box = VBox(particles_hboxes) particles_box.layout = Layout(grid_gap='6px') toposim_hboxes = [] for k in self.toposim_widgets: self.toposim_labels[k].layout = Layout(width='200px') self.toposim_widgets[k].layout = Layout(width='200px') toposim_hboxes.append( HBox([self.toposim_labels[k], self.toposim_widgets[k]])) toposim_label = HTML( value='<b>Landscape evolution model parameters</b>') toposim_box = VBox(toposim_hboxes) toposim_box.layout = Layout(grid_gap='6px') control_box = VBox((play_box, particles_label, particles_box, toposim_label, toposim_box)) control_box.layout = Layout(grid_gap='10px') self.main_box = HBox((self.canvas, control_box)) self.main_box.layout = Layout(grid_gap='30px')
#PARADIM_UI['s1']['button_status'].layout = Layout(width='99%') PARADIM_UI['s1']['l1'] = VBox([ PARADIM_UI['s1']['ecutwfc'].w, PARADIM_UI['s1']['kpoints'].w, PARADIM_UI['s1']['button'].w, PARADIM_UI['s1']['job_id'].w, PARADIM_UI['s1']['status'].w, ]) PARADIM_UI['s1']['l2'] = VBox([ PARADIM_UI['s1']['input'].w, PARADIM_UI['s1']['commands'].w, ]) PARADIM_UI['s1']['bs'] = HBox([PARADIM_UI['s1']['l1'], PARADIM_UI['s1']['l2']]) PARADIM_UI['s1']['bs'].w = Box([PARADIM_UI['s1']['bs']]) PARADIM_UI['s1']['l2'].layout = Layout(width='100%', border='1px') PARADIM_UI['s1']['bs'].layout = Layout(width='100%', border='1px') s1_tab0 = ui.Form([PARADIM_UI['s1']['bs']], name='Crystal Inputs') s1_tab1 = ui.Form([PARADIM_UI['s1']['stdin']], name='stdin') s1_tab2 = ui.Form([PARADIM_UI['s1']['stdout']], name='stdout') s1_tab3 = ui.Form([PARADIM_UI['s1']['stderr']], name='stderr') def UpdateStep1(event): global PARADIM_UI, PARADIM change = { 'k_points': PARADIM_UI['s1']['kpoints'].value, 'prefix': 'gaas', 'calculation': 'scf', 'crystal': 'crystal',
SCGI_UI['s1']['button_status'] = Button(description='Update Status') SCGI_UI['s1']['button_status'].layout = Layout(width='99%') SCGI_UI['s1']['l1'] = VBox([ SCGI_UI['s1']['ecutwfc'], SCGI_UI['s1']['kpoints'], SCGI_UI['s1']['button'], SCGI_UI['s1']['job_id'], SCGI_UI['s1']['status'], ]) SCGI_UI['s1']['l2'] = VBox([ SCGI_UI['s1']['input'], SCGI_UI['s1']['commands'], ]) SCGI_UI['s1']['bs'] = HBox([SCGI_UI['s1']['l1'], SCGI_UI['s1']['l2']]) SCGI_UI['s1']['l2'].layout = Layout(width='100%', border='1px') SCGI_UI['s1']['bs'].layout = Layout(width='100%', border='1px') s1_tab0 = ui.Form([SCGI_UI['s1']['bs']], name='Crystal Inputs') s1_tab1 = ui.Form([SCGI_UI['s1']['stdin']], name='stdin') s1_tab2 = ui.Form([SCGI_UI['s1']['stdout']], name='stdout') s1_tab3 = ui.Form([SCGI_UI['s1']['stderr']], name='stderr') def UpdateStep1(event): global SCGI_UI, SCGI change = { 'k_points': SCGI_UI['s1']['kpoints'].value, 'prefix': 'gaas', 'calculation': 'scf', 'crystal': 'crystal',
PARADIM_UI['s1']['l2_' + mat] = ui.Form( [PARADIM_UI['s1']['input_' + mat].dd], name=mat + '.in') PARADIM_UI['s1']['l2'] = ui.Tab([ PARADIM_UI['s1']['l2_' + mat] for mat, params in PARADIM_UI['s1']['base_mat'].items() ]) PARADIM_UI['s1']['bs'] = VBox([ PARADIM_UI['s1']['l2'], PARADIM_UI['s1']['bc'], PARADIM_UI['s1']['commands'].dd, ]) PARADIM_UI['s1']['bs'].w = Box([PARADIM_UI['s1']['bs']]) PARADIM_UI['s1']['l2'].layout = Layout(width='99%', border='1px') PARADIM_UI['s1']['bs'].layout = Layout(width='100%', border='1px') s1_tab0 = ui.Form([PARADIM_UI['s1']['bs']], name='Crystal Inputs') s1_tab1 = ui.Form([PARADIM_UI['s1']['stdin']], name='stdin') s1_tab2 = ui.Form([PARADIM_UI['s1']['stdout']], name='stdout') s1_tab3 = ui.Form([PARADIM_UI['s1']['stderr']], name='stderr') def UpdateStep1(event): global PARADIM_UI, PARADIM for mat, params in PARADIM_UI['s1']['base_mat'].items(): change = { 'prefix': params["prefix"], 'calculation': params["calculation"], 'celldm': params['celldm'], 'nat': params['nat'],
PXTAL_UI["monomers"], PXTAL_UI["tacticity"], PXTAL_UI["chiriality"], PXTAL_UI["defect"], ]) PXTAL_UI["a2"] = VBox([PXTAL_UI["lmpdata_file"]]) PXTAL_UI["a"] = Accordion(children=[PXTAL_UI["a1"], PXTAL_UI["a2"]]) PXTAL_UI["a"].set_title(0, "Structure") PXTAL_UI["a"].set_title(1, "Output") PXTAL_UI["l1"] = VBox( [PXTAL_UI["a"], PXTAL_UI["button"], PXTAL_UI["sim_progress"]]) PXTAL_UI["l2"] = Tab(children=[]) PXTAL_UI["bs"] = HBox([PXTAL_UI["l1"], PXTAL_UI["l2"]]) PXTAL_UI["l1"].layout = Layout(width="500px", border="1px") PXTAL_UI["l2"].layout = Layout(width="100%", border="1px") PXTAL_UI["bs"].layout = Layout(width="100%", border="1px") PXTAL_UI["display"] = ui.Form([PXTAL_UI["bs"]], name="PolymerXtal - Polymer Helix Chain Builder") def fig_Structure(execution): pdbFile = execution.read("PDBview", raw=True) return imolecule.draw(pdbFile[7:]) # helix_name = execution.db.read('Helix Name') # return imolecule.draw(execution.outdir + "/" + helix_name + ".pdb") #, camera_type="orthographic") def fig_PDB(execution):