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Philipp Pracht
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Added stuff for example 22
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-181
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12 files changed

+877
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‎_data/keywords.yml

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@@ -473,10 +473,13 @@ sortingsettings:
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text: Example X.
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link: /page/examples/
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- cmd: --notopo
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- cmd: --notopo [atomlist]
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anchor: notopo
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descript: >
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Turn off the topology checks in CREGEN for structures in the ensemble.
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The optional `[atomlist]` argument can be used to select specific atoms
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that should be ignored in the topology checks.
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For the `atomlist` format see the [**Input Formats**](coords.html#atomlists) section.
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Do not confuse with
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url:
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text: "`--noreftopo` <i class='fa-solid fa-triangle-exclamation'></i>"
@@ -604,12 +607,14 @@ constrainment:
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descript: >
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Specify a `<FILE>` with additional constraints in the xTB syntax.
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- cmd: --constrain <atom list>
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- cmd: --constrain <atomlist>
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descript: >
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Set up an example file in which the atoms in `<atom list>` shall be constrained.
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The file will be called `.xcontrol.sample`. No calculations will be performed and
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the run is aborted after this sample is written. The written file can be read
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with the `--cinp` option. See
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with the `--cinp` option.
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For specifications on the `atomlist` format
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see the [**Input Formats**](coords.html#atomlists) section.
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- cmd: --cbonds [REAL]
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descript: >

‎_includes/head_custom.html

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@@ -17,7 +17,9 @@
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<link rel="stylesheet" href="{{ site.baseurl }}/assets/css/bootstrap-grid.css">
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<link rel="stylesheet" href="{{ site.baseurl }}/assets/css/bootstrap-utilities.css">
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<!-- all that custom stuff -->
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<!-- all other custom CSS stuff -->
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<link rel="stylesheet" href="{{ site.baseurl }}/assets/css/customstyles.css">
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‎_layouts/default.html

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@@ -200,6 +200,6 @@ <h2 class="text-delta">Table of contents</h2>
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</div>
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</body>
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</html>
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<!-- MathJax to render LaTeX Equations -->
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<script src="https://polyfill.io/v3/polyfill.min.js?features=es6"></script>
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<script id="MathJax-script" async src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>

‎_sass/color_schemes/custom.scss

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@@ -8,6 +8,9 @@ $border-color: $grey-lt-300;
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$content-width: 850px;
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$table-header-color: $grey-lt-000;
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$card-color: $grey-lt-100;
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$table-header-color: $grey-lt-000;
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// For Tab menues
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$tab-header-color: $grey-lt-300;

‎_sass/custom/custom.scss

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@@ -14,3 +14,181 @@ th {
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// a simple "card object"
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$card-color: $body-background-color !default;
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.card {
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/* Add shadows to create the "card" effect */
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box-shadow: 0 4px 8px 0 rgba(0, 0, 0, 0.2); /* this adds the "card" effect */
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transition: 0.3s;
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background-color: $card-color;
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margin-bottom: 10px;
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position: relative;
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border-radius: 10px;
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}
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/* On mouse-over, add a deeper shadow for card */
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.card:hover {
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box-shadow: 0 8px 16px 0 rgba(0,0,0,0.2);
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}
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/* format figure caption */
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figcaption {
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margin-bottom:20px;
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font-style: italic;
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color: $grey-dk-000;
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text-align: left;
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}
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// Definitions of TABS
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$tab-header-color: $grey-lt-200 !default;
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.tab {
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overflow: hidden;
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background-color: $tab-header-color;
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border-radius: 10px;
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}
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/* Style the buttons that are used to open the tab content */
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.tab button {
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background-color: inherit;
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float: left;
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border: none;
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outline: none;
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cursor: pointer;
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padding: 14px 16px;
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transition: 0.3s;
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}
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/* Change background color of buttons on hover */
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.tab button:hover {
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background-color: darken($tab-header-color, 5%);
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}
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/* Create an active/current tablink class */
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.tab button.active {
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background-color: darken($tab-header-color, 10%);
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}
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/* Style the tab content */
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.tabcontent {
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display: none;
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padding: 6px 12px;
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border: 1px solid $border-color;
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border-top: none;
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margin-bottom: 20px;
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}
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/* Tab fading effect of 1 second */
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.tabcontent {
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animation: fadeEffect 1s;
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}
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/* Go from zero to full opacity */
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@keyframes fadeEffect {
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from {opacity: 0;}
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to {opacity: 1;}
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}
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// Define Alert and notification blocks
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.alert {
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padding: 15px;
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margin-bottom: 20px;
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border: 1px solid transparent;
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border-radius: 4px
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}
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.alert h4 {
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margin-top: 0;
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color: inherit
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}
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.alert .alert-link {
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font-weight: 700
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}
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.alert>p,
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.alert>ul {
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margin-bottom: 0
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}
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.alert>p+p {
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margin-top: 5px
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}
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.alert-dismissable,
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.alert-dismissible {
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padding-right: 35px
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}
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.alert-dismissable .close,
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.alert-dismissible .close {
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position: relative;
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top: -2px;
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right: -21px;
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color: inherit
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}
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.alert-success {
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color: #3c763d;
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background-color: #dff0d8;
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border-color: #d6e9c6
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}
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.alert-success hr {
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border-top-color: #c9e2b3
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}
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.alert-success .alert-link {
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color: #2b542c
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}
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.alert-info {
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color: #31708f;
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background-color: #d9edf7;
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border-color: #bce8f1
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}
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.alert-info hr {
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border-top-color: #a6e1ec
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}
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.alert-info .alert-link {
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color: #245269
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}
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.alert-warning {
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color: #8a6d3b;
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background-color: #fcf8e3;
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border-color: #faebcc
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}
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.alert-warning hr {
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border-top-color: #f7e1b5
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}
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.alert-warning .alert-link {
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color: #66512c
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}
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.alert-danger {
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color: #a94442;
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background-color: #f2dede;
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border-color: #ebccd1
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}
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.alert-danger hr {
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border-top-color: #e4b9c0
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}
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.alert-danger .alert-link {
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color: #843534
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}
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