diff --git a/nanoribbon/viewers/search.py b/nanoribbon/viewers/search.py index 69d7949..06f5395 100644 --- a/nanoribbon/viewers/search.py +++ b/nanoribbon/viewers/search.py @@ -410,17 +410,18 @@ def search(self, do_all=False): html += '' html += '' html += '' - html += '' + html += '' html += '' html += '' html += '' html += '' html += '' - html += '' + html += '' html += '' html += '' html += '' html += '' + html += '' html += '' html += '' html += '' @@ -479,6 +480,7 @@ def add_range_filter(bounds, label): html += '' % node.get_extra('cellx') html += '' % node.get_extra('total_magnetization_per_angstr') html += '' % node.get_extra('absolute_magnetization_per_angstr') + html += '' % (node.inputs['tot_charge'] if 'tot_charge' in node.inputs else 0.0) html += ''.format(thumbnail, opt_structure_pk) html += '
PKCreation TimeCreatedFormulaCalcNameHOMO (eV)LUMO (eV)GAP (eV)Fermi Energy (eV)Fermi (eV)Energy (eV)Cell x (Å)Total Mag./ÅAbs Mag./ÅChargeStructure
%5.2f%4.2f%4.2f%3.1f'.format(opt_structure_uuid) html += 'Show
'.format(node.id) diff --git a/submit.ipynb b/submit.ipynb index 617e10e..a27c05b 100644 --- a/submit.ipynb +++ b/submit.ipynb @@ -103,6 +103,13 @@ "spin_d = ipw.Text(placeholder='1..10 15',\n", " description='IDs atoms spin D',\n", " style=style, layout={'width': '60%'})\n", + "tot_charge = ipw.FloatText(\n", + " value=0.0,\n", + " step=0.1,\n", + " description='Total charge:',\n", + " disabled=False\n", + ")\n", + "\n", "cell_opt = ipw.Checkbox(\n", " value=True,\n", " description='Opt. cell',\n", @@ -121,7 +128,7 @@ " style={'description_width': 'initial'}, \n", " disabled=False\n", ") \n", - "display(ipw.VBox([cell_opt,spin_u, spin_d, text_calc_description, pw_code_dropdown, pp_code_dropdown, projwfc_code_dropdown, max_nodes, mem_node]))" + "display(ipw.VBox([cell_opt,spin_u, spin_d, tot_charge, text_calc_description, pw_code_dropdown, pp_code_dropdown, projwfc_code_dropdown, max_nodes, mem_node]))" ] }, { @@ -276,6 +283,7 @@ " if not cell_opt.value:\n", " builder.optimize_cell = Bool(False)\n", " builder.structure = node_to_submit\n", + " builder.tot_charge = Float(tot_charge.value)\n", " builder.precision = Float(1.0) #Float(slider_precision.value)\n", " builder.pseudo_family = Str('SSSP_modified') # Str('SSSP_precision_v1.0')\n", " builder.metadata = {\n",