{# The Calculations tab: every calculation of this system, one row each.

One table rather than a tab per final state. The rows only ever differed in
which parameters they showed, and splitting them meant the calculation you
were looking for was as likely to be behind the other tab as in front of you.
Casida ticks the ones that carry excited states, which is what the split was
really saying. #}
<div class="tab-pane" id="tab-calculations">
    <section class="pane-group active" id="pane-group-calculations" aria-label="Calculations of this system"
        role="tabpanel">
        <table class="clickable-table" id="calculations">
            <colgroup>
                <col class="calculations-id-column">
                <col class="calculations-xc-column">
                <col class="calculations-basis-column">
                <col class="calculations-code-column">
                <col class="calculations-number-column">
                <col class="calculations-number-column">
                <col class="calculations-casida-column">
                <col class="calculations-number-column">
            </colgroup>
            <thead>
                <tr>
                    <th title="Calculation id. Click any row to open that calculation.">ID
                        <button type="button" class="help-badge"
                            data-help="Every calculation of this same molecule, so the effect of a different functional or basis set can be read off directly. Click a row to open it; the row you are on is marked.">?</button>
                    </th>
                    <th>XC Functional</th>
                    <th>Basis Set</th>
                    <th>Code</th>
                    <th class="numeric">Charge</th>
                    <th class="numeric">Spin</th>
                    <th class="centered"
                        title="Has linear-response TD-DFT (Casida) excited states. Hover the tick for how many.">Casida
                        <button type="button" class="help-badge"
                            data-help="A tick means this calculation also solved for excited states, so it has an exciton page. Click the row to open the calculation, then switch to Excitons in the header.">?</button>
                    </th>
                    <th class="numeric" title="Entry id in the previous (NWChem) database. Blank if added directly.">
                        Legacy
                        <button type="button" class="help-badge"
                            data-help="The id this calculation had on the previous version of this site. Old links of the form /default/row/&lt;id&gt; still resolve to it.">?</button>
                    </th>
                </tr>
            </thead>
            <tbody>
                {% set ns = namespace(previous_xc='') %}
                {% for option in options %}
                {% set is_new_group = option.xc_functional != ns.previous_xc %}
                <tr class="{{ 'even' if loop.index is even else 'odd' }}{{ ' group-start' if is_new_group }}{{ ' current' if option.id == id }}"
                    data-href="/{{ option.id }}"
                    title="{{ 'This page' if option.id == id else 'Open this calculation' }}">
                    <td>{{ option.id }}</td>
                    <td>{{ option.xc_functional if is_new_group else '' }}</td>
                    <td>{{ option.basis_set }}</td>
                    <td>{{ option.code }}</td>
                    <td class="numeric">{{ option.charge }}</td>
                    <td class="numeric">{{ option.spin }}</td>
                    <td class="centered">{% if option.excitation_count %}<span class="casida-tick"
                            title="{{ option.excitation_count }} excited states">✓</span>{% endif %}</td>
                    <td class="numeric">{{ option.legacy_id if option.legacy_id is not none }}</td>
                </tr>
                {% set ns.previous_xc = option.xc_functional %}
                {% endfor %}
            </tbody>
        </table>
    </section>
</div>