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seamm committed Jul 28, 2024
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2 changes: 1 addition & 1 deletion .buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: a3ddf505e3dfecb371f12e2f00167ae0
config: bbccdbbee1826e0bf61032a291edce48
tags: 645f666f9bcd5a90fca523b33c5a78b7
393 changes: 175 additions & 218 deletions _modules/index.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/errors.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/formats/mop/find_mopac.html

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411 changes: 189 additions & 222 deletions _modules/read_structure_step/formats/mop/obabel.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/formats/openbabel_io/checkers.html

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423 changes: 200 additions & 223 deletions _modules/read_structure_step/formats/openbabel_io/obabel.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/formats/registries.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/formats/which.html

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425 changes: 193 additions & 232 deletions _modules/read_structure_step/formats/xyz/xyz.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/read.html

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395 changes: 176 additions & 219 deletions _modules/read_structure_step/read_structure.html

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397 changes: 177 additions & 220 deletions _modules/read_structure_step/read_structure_parameters.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/read_structure_step.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/tk_read_structure.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/tk_write_structure.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/utils.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/write.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/write_structure.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/write_structure_parameters.html

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393 changes: 175 additions & 218 deletions _modules/read_structure_step/write_structure_step.html

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104 changes: 89 additions & 15 deletions _sphinx_design_static/design-tabs.js
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var sd_labels_by_text = {};
// @ts-check

// Extra JS capability for selected tabs to be synced
// The selection is stored in local storage so that it persists across page loads.

/**
* @type {Record<string, HTMLElement[]>}
*/
let sd_id_to_elements = {};
const storageKeyPrefix = "sphinx-design-tab-id-";

/**
* Create a key for a tab element.
* @param {HTMLElement} el - The tab element.
* @returns {[string, string, string] | null} - The key.
*
*/
function create_key(el) {
let syncId = el.getAttribute("data-sync-id");
let syncGroup = el.getAttribute("data-sync-group");
if (!syncId || !syncGroup) return null;
return [syncGroup, syncId, syncGroup + "--" + syncId];
}

/**
* Initialize the tab selection.
*
*/
function ready() {
const li = document.getElementsByClassName("sd-tab-label");
for (const label of li) {
syncId = label.getAttribute("data-sync-id");
if (syncId) {
label.onclick = onLabelClick;
if (!sd_labels_by_text[syncId]) {
sd_labels_by_text[syncId] = [];
// Find all tabs with sync data

/** @type {string[]} */
let groups = [];

document.querySelectorAll(".sd-tab-label").forEach((label) => {
if (label instanceof HTMLElement) {
let data = create_key(label);
if (data) {
let [group, id, key] = data;

// add click event listener
// @ts-ignore
label.onclick = onSDLabelClick;

// store map of key to elements
if (!sd_id_to_elements[key]) {
sd_id_to_elements[key] = [];
}
sd_id_to_elements[key].push(label);

if (groups.indexOf(group) === -1) {
groups.push(group);
// Check if a specific tab has been selected via URL parameter
const tabParam = new URLSearchParams(window.location.search).get(
group
);
if (tabParam) {
console.log(
"sphinx-design: Selecting tab id for group '" +
group +
"' from URL parameter: " +
tabParam
);
window.sessionStorage.setItem(storageKeyPrefix + group, tabParam);
}
}

// Check is a specific tab has been selected previously
let previousId = window.sessionStorage.getItem(
storageKeyPrefix + group
);
if (previousId === id) {
// console.log(
// "sphinx-design: Selecting tab from session storage: " + id
// );
// @ts-ignore
label.previousElementSibling.checked = true;
}
}
sd_labels_by_text[syncId].push(label);
}
}
});
}

function onLabelClick() {
// Activate other inputs with the same sync id.
syncId = this.getAttribute("data-sync-id");
for (label of sd_labels_by_text[syncId]) {
/**
* Activate other tabs with the same sync id.
*
* @this {HTMLElement} - The element that was clicked.
*/
function onSDLabelClick() {
let data = create_key(this);
if (!data) return;
let [group, id, key] = data;
for (const label of sd_id_to_elements[key]) {
if (label === this) continue;
// @ts-ignore
label.previousElementSibling.checked = true;
}
window.localStorage.setItem("sphinx-design-last-tab", syncId);
window.sessionStorage.setItem(storageKeyPrefix + group, id);
}

document.addEventListener("DOMContentLoaded", ready, false);

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2 changes: 1 addition & 1 deletion _static/basic.css
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*
* Sphinx stylesheet -- basic theme.
*
* :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
* :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
* :license: BSD, see LICENSE for details.
*
*/
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104 changes: 89 additions & 15 deletions _static/design-tabs.js
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@@ -1,27 +1,101 @@
var sd_labels_by_text = {};
// @ts-check

// Extra JS capability for selected tabs to be synced
// The selection is stored in local storage so that it persists across page loads.

/**
* @type {Record<string, HTMLElement[]>}
*/
let sd_id_to_elements = {};
const storageKeyPrefix = "sphinx-design-tab-id-";

/**
* Create a key for a tab element.
* @param {HTMLElement} el - The tab element.
* @returns {[string, string, string] | null} - The key.
*
*/
function create_key(el) {
let syncId = el.getAttribute("data-sync-id");
let syncGroup = el.getAttribute("data-sync-group");
if (!syncId || !syncGroup) return null;
return [syncGroup, syncId, syncGroup + "--" + syncId];
}

/**
* Initialize the tab selection.
*
*/
function ready() {
const li = document.getElementsByClassName("sd-tab-label");
for (const label of li) {
syncId = label.getAttribute("data-sync-id");
if (syncId) {
label.onclick = onLabelClick;
if (!sd_labels_by_text[syncId]) {
sd_labels_by_text[syncId] = [];
// Find all tabs with sync data

/** @type {string[]} */
let groups = [];

document.querySelectorAll(".sd-tab-label").forEach((label) => {
if (label instanceof HTMLElement) {
let data = create_key(label);
if (data) {
let [group, id, key] = data;

// add click event listener
// @ts-ignore
label.onclick = onSDLabelClick;

// store map of key to elements
if (!sd_id_to_elements[key]) {
sd_id_to_elements[key] = [];
}
sd_id_to_elements[key].push(label);

if (groups.indexOf(group) === -1) {
groups.push(group);
// Check if a specific tab has been selected via URL parameter
const tabParam = new URLSearchParams(window.location.search).get(
group
);
if (tabParam) {
console.log(
"sphinx-design: Selecting tab id for group '" +
group +
"' from URL parameter: " +
tabParam
);
window.sessionStorage.setItem(storageKeyPrefix + group, tabParam);
}
}

// Check is a specific tab has been selected previously
let previousId = window.sessionStorage.getItem(
storageKeyPrefix + group
);
if (previousId === id) {
// console.log(
// "sphinx-design: Selecting tab from session storage: " + id
// );
// @ts-ignore
label.previousElementSibling.checked = true;
}
}
sd_labels_by_text[syncId].push(label);
}
}
});
}

function onLabelClick() {
// Activate other inputs with the same sync id.
syncId = this.getAttribute("data-sync-id");
for (label of sd_labels_by_text[syncId]) {
/**
* Activate other tabs with the same sync id.
*
* @this {HTMLElement} - The element that was clicked.
*/
function onSDLabelClick() {
let data = create_key(this);
if (!data) return;
let [group, id, key] = data;
for (const label of sd_id_to_elements[key]) {
if (label === this) continue;
// @ts-ignore
label.previousElementSibling.checked = true;
}
window.localStorage.setItem("sphinx-design-last-tab", syncId);
window.sessionStorage.setItem(storageKeyPrefix + group, id);
}

document.addEventListener("DOMContentLoaded", ready, false);
2 changes: 1 addition & 1 deletion _static/doctools.js
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*
* Base JavaScript utilities for all Sphinx HTML documentation.
*
* :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
* :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
* :license: BSD, see LICENSE for details.
*
*/
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2 changes: 1 addition & 1 deletion _static/documentation_options.js
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@@ -1,5 +1,5 @@
const DOCUMENTATION_OPTIONS = {
VERSION: '2023.11.16',
VERSION: '2024.7.28',
LANGUAGE: 'en',
COLLAPSE_INDEX: false,
BUILDER: 'html',
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4 changes: 2 additions & 2 deletions _static/language_data.js
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* This script contains the language-specific data used by searchtools.js,
* namely the list of stopwords, stemmer, scorer and splitter.
*
* :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
* :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
* :license: BSD, see LICENSE for details.
*
*/

var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"];


/* Non-minified version is copied as a separate JS file, is available */
/* Non-minified version is copied as a separate JS file, if available */

/**
* Porter Stemmer
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