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Merge branch 'master' into QUEST5
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commit
6ef6480f7a
34
config.toml
34
config.toml
@ -1,7 +1,7 @@
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baseURL = "localhost:8080"
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languageCode = "en-us"
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DateForm = "12-30-2006"
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title = "QUEST"
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title = "QUEST: a database of highly-accurate excitation energies"
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DefaultContentLanguage = "en"
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theme = "beautifulhugo"
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[Params]
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@ -9,7 +9,7 @@ theme = "beautifulhugo"
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subtitle = "QUantum Excited STates database"
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[[Params.bigimg]]
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src = "data/publis/10/1021/acs/jctc/8b00406/picture.jpeg"
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desc = "A mountaineering analogy of the QUEST project"
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desc = "A mountaineering strategy to excited states"
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[markup]
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[markup.goldmark]
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[markup.goldmark.renderer]
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@ -110,3 +110,33 @@ theme = "beautifulhugo"
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url = "https://gaussian.com"
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weight = 8
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[[menu.main]]
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parent="external"
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name = "Q-Chem"
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url = "https://q-chem.com"
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weight = 9
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[[menu.main]]
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parent="external"
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name = "Psi4"
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url = "http://www.psicode.org"
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weight = 10
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[[menu.main]]
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parent="external"
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name = "Turbomole"
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url = "https://www.turbomole.org"
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weight = 11
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[[menu.main]]
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parent="external"
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name = "CFOUR"
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url = "http://www.cfour.de"
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weight = 12
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[[menu.main]]
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parent="external"
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name = "Molpro"
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url = "https://www.molpro.net"
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weight = 13
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@ -4,12 +4,18 @@ date: 2019-08-29 09:00
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draft: false
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---
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The QUEST project purpose to provide reference excitation energies in order to compare the precision of quantum chemistry methods by statistical calculations. This website is an integral part of this project and makes it possible to dynamically do statistical calculations to determine the best methods for a series of molecules. you can find references for the datasets in the [publication section](publications)
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## The QUEST database of excitation energies
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The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses.
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One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.
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The statistics are showing as data table and as a graph (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript))
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This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the [DATASET section](dataset).
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The corresponding literature references associated with the QUEST dataset can be found in the [PUBLICATIONS section](publications).
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The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)).
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## Example of charts
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{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 set in the aug‑cc‑pVTZ basis for all single excitations" >}}
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{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}}
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@ -632,58 +632,60 @@ draft: false
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</p>
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</noscript>
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<p>
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On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked
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with a red asterisk (<span style="color: red;">*</span>) are mandatory).
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This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method.
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All fields marked with an asterisk (<span style="color: red;">*</span>) are mandatory).
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</p>
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<form id="form_dat" action="javascript:submitdat()">
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<fieldset class="main">
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<fieldset>
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<legend>Import custom files</legend>
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<p>
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Import custom files to compare it's data to the reference datasets.
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Import a custom file to compare its data to the reference dataset.
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</p>
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<div>
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<label for="absFiles_input">Import custom absorption data files</label>
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<input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
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</div>
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<div>
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<label for="fluoFiles_input">import custom fluorescence data files</label>
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<label for="fluoFiles_input">Import custom fluorescence data files</label>
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<input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
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</div>
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</fieldset>
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<br>
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<fieldset class="table">
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<legend>Data selection</legend>
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<p>Choose each parameter (of course you can select multiple values for each) you can use the <button
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disabled>Select all</button> button to select all items <span hidden
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data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
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<p>Select parameters. You can use <button
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disabled>Select all</button> to select all items <span hidden
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data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'> or the shortcut key <kbd
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data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
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data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span>
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data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd></span>
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</p>
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<div style="display: inline-block;">
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<label for="DOI_select" class="required">Sets</label>
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<label for="DOI_select" class="required">Set</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="DOI_select" required name="article" onchange="reloadNextSelect(event)"></select>
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</div>
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<div style="display:inline-block">
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<label for="mol_select" class="required">Molecules</label>
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<label for="mol_select" class="required">Molecule</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
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</div>
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<br />
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<div style="display: inline-block;">
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<label for="method_select" class="required">Methods</label>
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<label for="method_select" class="required">Method</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
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</div>
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<div style="display: inline-block;">
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<label for="basis_select" class="required">Basis sets</label>
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<label for="basis_select" class="required">Basis set</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
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</div>
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</fieldset>
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<br>
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<fieldset>
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<legend class="required">Vertical excitation kind</legend>
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<p>Choose what kind of vertical excitations you want</p>
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<legend class="required">Nature of vertical excitations</legend>
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<p>Select the kind of vertical excitations you want to consider</p>
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<ul class="nestedCbList" style="padding-left: 0em;">
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<li>
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<input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)"
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</ul>
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</ul>
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</fieldset>
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<br>
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<fieldset id="excitationFilter">
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<legend class="required">Filters</legend>
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<p>Choose other excitation parameters you want</p>
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<p>Select nature of the excited states and/or transitions</p>
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<ul class="nestedCbList" style="padding-left: 0em;">
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<li>
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<input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)"
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@ -713,36 +716,39 @@ draft: false
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</li>
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<ul id="cb_exTypeList" class="nestedCbList">
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</ul>
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<p>Choose if you want to include unsafe values in statistics</p>
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<p>Select if you want to include unsafe reference values in the statistics</p>
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<li id="li_cb_unsafe">
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<input type="checkbox" id="cb_unsafe" name="unsafe">
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<label for="cb_unsafe">Unsafe</label>
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</li>
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</fieldset>
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<br>
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<fieldset>
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<legend>\(\mathrm{\%T_1}\)</legend>
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<p>Chose the range of \(\mathrm{\%T_1}\) range using the two number box</p>
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<p>Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions </p>
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<input class="range min" airia-label="Minimum value" type="number" id="T1min" onchange="numberRangeChange(event)"
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min="0" value="0">
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<span>\(\leq \mathrm{\%T_1} \leq\)</span>
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<input class="range max" airia-label="Maximum value" type="number" id="T1max" onchange="numberRangeChange(event)"
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max="100" value="100">
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</fieldset>
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<br>
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</fieldset>
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<input type="submit" value="Load"></input>
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</form>
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<form id="form_ref">
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<fieldset class="main">
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<fieldset>
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<legend>statistics</legend>
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<p>Select a reference from <strong>already selected data</strong> (by default first -it's the <abbr
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title="Theoretical best estimate">TBE</abbr> if present- is already selected)</p>
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<legend>Reference data for statistical analyses</legend>
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<p>Select a reference from <strong>already selected data</strong> (by default <abbr
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title="Theoretical best estimate">TBE</abbr> if selected)</p>
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<label for="sel_ref">Reference</label>
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<select id="sel_ref" onchange="reloadStat()"></select>
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</fieldset>
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<br>
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</fieldset>
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</form>
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<p>Now you can see the list of selected data and some statistics about these data</p>
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<p>List of selected data and their corresponding statistical analysis</p>
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<section id="data">
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</section>
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<section>
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@ -8,16 +8,16 @@ This project has received funding from the <a href="https://erc.europa.eu">Europ
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<br>
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<center>
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<img class="funding" height="150" src="/img/PTEROSOR.png" alt="PTEROSOR logo" hspace="5" vspace="5" />
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<img class="funding" height="150" src="/img/ERC.jpg" alt="ERC logo" hspace="5" vspace="5" /> <br>
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<img class="funding" height="150" src="/img/ERC.jpg" alt="ERC logo" hspace="5" vspace="5" />
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</center>
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<br>
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This work was performed using HPC ressources from <a href="http://www.genci.fr/en">GENCI-TGCC</a> and from <a href="https://www.calmip.univ-toulouse.fr">CALMIP</a> (Toulouse).
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Calculations related to this project were performed using HPC ressources from <a href="http://www.genci.fr/en">GENCI-TGCC</a> and from <a href="https://www.calmip.univ-toulouse.fr">CALMIP</a> (Toulouse).
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<br>
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<center>
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<img class="funding" height="150" src="/img/GENCI.jpg" alt="GENCI logo" hspace="5" vspace="5" /> <br>
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<img class="funding" height="150" src="/img/CALMIP.jpg" alt="CALMIP logo" hspace="5" vspace="5" /> <br>
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<img class="funding" height="150" src="/img/GENCI.jpg" alt="GENCI logo" hspace="5" vspace="5" />
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<img class="funding" height="150" src="/img/CALMIP.jpg" alt="CALMIP logo" hspace="5" vspace="5" />
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</center>
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<br>
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@ -25,6 +25,6 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
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<br>
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<center>
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<img class="funding" height="150" src="/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" /> <br>
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<img class="funding" height="125" src="/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
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</center>
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<br>
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@ -52,12 +52,12 @@ draft: false
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</script>
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<section class="publis-list" id="publis_sets">
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<header>
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<h1>Sets</h2>
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<h1>The QUEST subsets</h2>
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</header>
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</section>
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<section class="publis" id="publis_others">
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<header>
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<h1>Others</h2>
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<h1>Review articles about the QUEST project</h2>
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</header>
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</section>
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{{< waitModal >}}
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@ -184,7 +184,7 @@ class oneStateDataFileBase(dataFileBase):
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def getMetadata(self):
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dic=super(oneStateDataFileBase,self).getMetadata()
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dic["geom"]= "" if self.geometry is None else self.geometry.toDataString()
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dic.move_to_end("DOI")
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dic.move_to_end("article")
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return dic
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class AbsDataFile(oneStateDataFileBase):
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