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Add charge input to the submission notebook. #50

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merged 3 commits into from
Apr 6, 2022
Merged

Add charge input to the submission notebook. #50

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6a57f86
Add charge input to the submission page.
yakutovicha Apr 5, 2022
28a81f6
bug fix
cpignedoli Apr 5, 2022
112ac17
bug fix
cpignedoli Apr 5, 2022
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6 changes: 4 additions & 2 deletions nanoribbon/viewers/search.py
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Original file line number Diff line number Diff line change
Expand Up @@ -410,17 +410,18 @@ def search(self, do_all=False):
html += '<table border=1 id="aiida_results" style="margin:10px;"><tr>'
html += '<th></th>'
html += '<th>PK</th>'
html += '<th>Creation Time</th>'
html += '<th>Created</th>'
html += '<th>Formula</th>'
html += '<th>CalcName</th>'
html += '<th>HOMO (eV)</th>'
html += '<th>LUMO (eV)</th>'
html += '<th>GAP (eV)</th>'
html += '<th>Fermi Energy (eV)</th>'
html += '<th>Fermi (eV)</th>'
html += '<th>Energy (eV)</th>'
html += '<th>Cell x (&#8491;)</th>'
html += '<th>Total Mag./&#x212B;</th>'
html += '<th>Abs Mag./&#x212B;</th>'
html += '<th>Charge</th>'
html += '<th>Structure</th>'
html += '<th></th>'
html += '</tr>'
Expand Down Expand Up @@ -479,6 +480,7 @@ def add_range_filter(bounds, label):
html += '<td>%5.2f</td>' % node.get_extra('cellx')
html += '<td>%4.2f</td>' % node.get_extra('total_magnetization_per_angstr')
html += '<td>%4.2f</td>' % node.get_extra('absolute_magnetization_per_angstr')
html += '<td>%3.1f</td>' % (node.inputs['tot_charge'] if 'tot_charge' in node.inputs else 0.0)
html += '<td><a target="_blank" href="./export_structure.ipynb?uuid={}">'.format(opt_structure_uuid)
html += '<img src="data:image/png;base64,{}" title="{}"></a></td>'.format(thumbnail, opt_structure_pk)
html += '<td><a target="_blank" href="./show.ipynb?id={}">Show</a><br>'.format(node.id)
Expand Down
10 changes: 9 additions & 1 deletion submit.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -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",
Expand All @@ -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]))"
]
},
{
Expand Down Expand Up @@ -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",
Expand Down