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 += ' | PK | ' - html += 'Creation Time | ' + html += 'Created | ' html += 'Formula | ' html += 'CalcName | ' html += 'HOMO (eV) | ' html += 'LUMO (eV) | ' html += 'GAP (eV) | ' - html += 'Fermi Energy (eV) | ' + html += 'Fermi (eV) | ' html += 'Energy (eV) | ' html += 'Cell x (Å) | ' html += 'Total Mag./Å | ' html += 'Abs Mag./Å | ' + html += 'Charge | ' html += 'Structure | ' html += '' html += ' | %5.2f | ' % node.get_extra('cellx') html += '%4.2f | ' % node.get_extra('total_magnetization_per_angstr') html += '%4.2f | ' % node.get_extra('absolute_magnetization_per_angstr') + html += '%3.1f | ' % (node.inputs['tot_charge'] if 'tot_charge' in node.inputs else 0.0) html += ''.format(opt_structure_uuid)
html += ' | '.format(thumbnail, opt_structure_pk)
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", |
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