diff --git a/stable b/stable index 3061e9e..045d738 120000 --- a/stable +++ b/stable @@ -1 +1 @@ -v0.12.0 \ No newline at end of file +v0.14.0 \ No newline at end of file diff --git a/v0.14 b/v0.14 new file mode 120000 index 0000000..045d738 --- /dev/null +++ b/v0.14 @@ -0,0 +1 @@ +v0.14.0 \ No newline at end of file diff --git a/v0.14.0/.documenter-siteinfo.json b/v0.14.0/.documenter-siteinfo.json new file mode 100644 index 0000000..9d7fc08 --- /dev/null +++ b/v0.14.0/.documenter-siteinfo.json @@ -0,0 +1 @@ +{"documenter":{"julia_version":"1.9.3","generation_timestamp":"2023-10-08T11:23:16","documenter_version":"1.1.0"}} \ No newline at end of file diff --git a/v0.14.0/assets/documenter.js b/v0.14.0/assets/documenter.js new file mode 100644 index 0000000..7002e25 --- /dev/null +++ b/v0.14.0/assets/documenter.js @@ -0,0 +1,874 @@ +// Generated by Documenter.jl +requirejs.config({ + paths: { + 'highlight-julia': 'https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.8.0/languages/julia.min', + 'headroom': 'https://cdnjs.cloudflare.com/ajax/libs/headroom/0.12.0/headroom.min', + 'jqueryui': 'https://cdnjs.cloudflare.com/ajax/libs/jqueryui/1.13.2/jquery-ui.min', + 'minisearch': 'https://cdn.jsdelivr.net/npm/minisearch@6.1.0/dist/umd/index.min', + 'katex-auto-render': 'https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.16.8/contrib/auto-render.min', + 'jquery': 'https://cdnjs.cloudflare.com/ajax/libs/jquery/3.7.0/jquery.min', + 'headroom-jquery': 'https://cdnjs.cloudflare.com/ajax/libs/headroom/0.12.0/jQuery.headroom.min', + 'katex': 'https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.16.8/katex.min', + 'highlight': 'https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.8.0/highlight.min', + 'highlight-julia-repl': 'https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.8.0/languages/julia-repl.min', + }, + shim: { + "highlight-julia": { + "deps": [ + "highlight" + ] + }, + "katex-auto-render": { + "deps": [ + "katex" + ] + }, + "headroom-jquery": { + "deps": [ + "jquery", + "headroom" + ] + }, + "highlight-julia-repl": { + "deps": [ + "highlight" + ] + } +} +}); +//////////////////////////////////////////////////////////////////////////////// +require(['jquery', 'katex', 'katex-auto-render'], function($, katex, renderMathInElement) { +$(document).ready(function() { + renderMathInElement( + document.body, + { + "delimiters": [ + { + "left": "$", + "right": "$", + "display": false + }, + { + "left": "$$", + "right": "$$", + "display": true + }, + { + "left": "\\[", + "right": "\\]", + "display": true + } + ] +} + + ); +}) + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery', 'highlight', 'highlight-julia', 'highlight-julia-repl'], function($) { +$(document).ready(function() { + hljs.highlightAll(); +}) + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +var isExpanded = true; + +$(document).on("click", ".docstring header", function () { + let articleToggleTitle = "Expand docstring"; + + if ($(this).siblings("section").is(":visible")) { + $(this) + .find(".docstring-article-toggle-button") + .removeClass("fa-chevron-down") + .addClass("fa-chevron-right"); + } else { + $(this) + .find(".docstring-article-toggle-button") + .removeClass("fa-chevron-right") + .addClass("fa-chevron-down"); + + articleToggleTitle = "Collapse docstring"; + } + + $(this) + .find(".docstring-article-toggle-button") + .prop("title", articleToggleTitle); + $(this).siblings("section").slideToggle(); +}); + +$(document).on("click", ".docs-article-toggle-button", function () { + let articleToggleTitle = "Expand docstring"; + let navArticleToggleTitle = "Expand all docstrings"; + + if (isExpanded) { + $(this).removeClass("fa-chevron-up").addClass("fa-chevron-down"); + $(".docstring-article-toggle-button") + .removeClass("fa-chevron-down") + .addClass("fa-chevron-right"); + + isExpanded = false; + + $(".docstring section").slideUp(); + } else { + $(this).removeClass("fa-chevron-down").addClass("fa-chevron-up"); + $(".docstring-article-toggle-button") + .removeClass("fa-chevron-right") + .addClass("fa-chevron-down"); + + isExpanded = true; + articleToggleTitle = "Collapse docstring"; + navArticleToggleTitle = "Collapse all docstrings"; + + $(".docstring section").slideDown(); + } + + $(this).prop("title", navArticleToggleTitle); + $(".docstring-article-toggle-button").prop("title", articleToggleTitle); +}); + +}) +//////////////////////////////////////////////////////////////////////////////// +require([], function() { +function addCopyButtonCallbacks() { + for (const el of document.getElementsByTagName("pre")) { + const button = document.createElement("button"); + button.classList.add("copy-button", "fa-solid", "fa-copy"); + button.setAttribute("aria-label", "Copy this code block"); + button.setAttribute("title", "Copy"); + + el.appendChild(button); + + const success = function () { + button.classList.add("success", "fa-check"); + button.classList.remove("fa-copy"); + }; + + const failure = function () { + button.classList.add("error", "fa-xmark"); + button.classList.remove("fa-copy"); + }; + + button.addEventListener("click", function () { + copyToClipboard(el.innerText).then(success, failure); + + setTimeout(function () { + button.classList.add("fa-copy"); + button.classList.remove("success", "fa-check", "fa-xmark"); + }, 5000); + }); + } +} + +function copyToClipboard(text) { + // clipboard API is only available in secure contexts + if (window.navigator && window.navigator.clipboard) { + return window.navigator.clipboard.writeText(text); + } else { + return new Promise(function (resolve, reject) { + try { + const el = document.createElement("textarea"); + el.textContent = text; + el.style.position = "fixed"; + el.style.opacity = 0; + document.body.appendChild(el); + el.select(); + document.execCommand("copy"); + + resolve(); + } catch (err) { + reject(err); + } finally { + document.body.removeChild(el); + } + }); + } +} + +if (document.readyState === "loading") { + document.addEventListener("DOMContentLoaded", addCopyButtonCallbacks); +} else { + addCopyButtonCallbacks(); +} + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery', 'headroom', 'headroom-jquery'], function($, Headroom) { + +// Manages the top navigation bar (hides it when the user starts scrolling down on the +// mobile). +window.Headroom = Headroom; // work around buggy module loading? +$(document).ready(function () { + $("#documenter .docs-navbar").headroom({ + tolerance: { up: 10, down: 10 }, + }); +}); + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery', 'minisearch'], function($, minisearch) { + +// In general, most search related things will have "search" as a prefix. +// To get an in-depth about the thought process you can refer: https://hetarth02.hashnode.dev/series/gsoc + +let results = []; +let timer = undefined; + +let data = documenterSearchIndex["docs"].map((x, key) => { + x["id"] = key; // minisearch requires a unique for each object + return x; +}); + +// list below is the lunr 2.1.3 list minus the intersect with names(Base) +// (all, any, get, in, is, only, which) and (do, else, for, let, where, while, with) +// ideally we'd just filter the original list but it's not available as a variable +const stopWords = new Set([ + "a", + "able", + "about", + "across", + "after", + "almost", + "also", + "am", + "among", + "an", + "and", + "are", + "as", + "at", + "be", + "because", + "been", + "but", + "by", + "can", + "cannot", + "could", + "dear", + "did", + "does", + "either", + "ever", + "every", + "from", + "got", + "had", + "has", + "have", + "he", + "her", + "hers", + "him", + "his", + "how", + "however", + "i", + "if", + "into", + "it", + "its", + "just", + "least", + "like", + "likely", + "may", + "me", + "might", + "most", + "must", + "my", + "neither", + "no", + "nor", + "not", + "of", + "off", + "often", + "on", + "or", + "other", + "our", + "own", + "rather", + "said", + "say", + "says", + "she", + "should", + "since", + "so", + "some", + "than", + "that", + "the", + "their", + "them", + "then", + "there", + "these", + "they", + "this", + "tis", + "to", + "too", + "twas", + "us", + "wants", + "was", + "we", + "were", + "what", + "when", + "who", + "whom", + "why", + "will", + "would", + "yet", + "you", + "your", +]); + +let index = new minisearch({ + fields: ["title", "text"], // fields to index for full-text search + storeFields: ["location", "title", "text", "category", "page"], // fields to return with search results + processTerm: (term) => { + let word = stopWords.has(term) ? null : term; + if (word) { + // custom trimmer that doesn't strip @ and !, which are used in julia macro and function names + word = word + .replace(/^[^a-zA-Z0-9@!]+/, "") + .replace(/[^a-zA-Z0-9@!]+$/, ""); + } + + return word ?? null; + }, + // add . as a separator, because otherwise "title": "Documenter.Anchors.add!", would not find anything if searching for "add!", only for the entire qualification + tokenize: (string) => string.split(/[\s\-\.]+/), + // options which will be applied during the search + searchOptions: { + boost: { title: 100 }, + fuzzy: 2, + processTerm: (term) => { + let word = stopWords.has(term) ? null : term; + if (word) { + word = word + .replace(/^[^a-zA-Z0-9@!]+/, "") + .replace(/[^a-zA-Z0-9@!]+$/, ""); + } + + return word ?? null; + }, + tokenize: (string) => string.split(/[\s\-\.]+/), + }, +}); + +index.addAll(data); + +let filters = [...new Set(data.map((x) => x.category))]; +var modal_filters = make_modal_body_filters(filters); +var filter_results = []; + +$(document).on("keyup", ".documenter-search-input", function (event) { + // Adding a debounce to prevent disruptions from super-speed typing! + debounce(() => update_search(filter_results), 300); +}); + +$(document).on("click", ".search-filter", function () { + if ($(this).hasClass("search-filter-selected")) { + $(this).removeClass("search-filter-selected"); + } else { + $(this).addClass("search-filter-selected"); + } + + // Adding a debounce to prevent disruptions from crazy clicking! + debounce(() => get_filters(), 300); +}); + +/** + * A debounce function, takes a function and an optional timeout in milliseconds + * + * @function callback + * @param {number} timeout + */ +function debounce(callback, timeout = 300) { + clearTimeout(timer); + timer = setTimeout(callback, timeout); +} + +/** + * Make/Update the search component + * + * @param {string[]} selected_filters + */ +function update_search(selected_filters = []) { + let initial_search_body = ` +
Type something to get started!
+ `; + + let querystring = $(".documenter-search-input").val(); + + if (querystring.trim()) { + results = index.search(querystring, { + filter: (result) => { + // Filtering results + if (selected_filters.length === 0) { + return result.score >= 1; + } else { + return ( + result.score >= 1 && selected_filters.includes(result.category) + ); + } + }, + }); + + let search_result_container = ``; + let search_divider = `
`; + + if (results.length) { + let links = []; + let count = 0; + let search_results = ""; + + results.forEach(function (result) { + if (result.location) { + // Checking for duplication of results for the same page + if (!links.includes(result.location)) { + search_results += make_search_result(result, querystring); + count++; + } + + links.push(result.location); + } + }); + + let result_count = `
${count} result(s)
`; + + search_result_container = ` +
+ ${modal_filters} + ${search_divider} + ${result_count} +
+ ${search_results} +
+
+ `; + } else { + search_result_container = ` +
+ ${modal_filters} + ${search_divider} +
0 result(s)
+
+
No result found!
+ `; + } + + if ($(".search-modal-card-body").hasClass("is-justify-content-center")) { + $(".search-modal-card-body").removeClass("is-justify-content-center"); + } + + $(".search-modal-card-body").html(search_result_container); + } else { + filter_results = []; + modal_filters = make_modal_body_filters(filters, filter_results); + + if (!$(".search-modal-card-body").hasClass("is-justify-content-center")) { + $(".search-modal-card-body").addClass("is-justify-content-center"); + } + + $(".search-modal-card-body").html(initial_search_body); + } +} + +/** + * Make the modal filter html + * + * @param {string[]} filters + * @param {string[]} selected_filters + * @returns string + */ +function make_modal_body_filters(filters, selected_filters = []) { + let str = ``; + + filters.forEach((val) => { + if (selected_filters.includes(val)) { + str += `${val}`; + } else { + str += `${val}`; + } + }); + + let filter_html = ` +
+ Filters: + ${str} +
+ `; + + return filter_html; +} + +/** + * Make the result component given a minisearch result data object and the value of the search input as queryString. + * To view the result object structure, refer: https://lucaong.github.io/minisearch/modules/_minisearch_.html#searchresult + * + * @param {object} result + * @param {string} querystring + * @returns string + */ +function make_search_result(result, querystring) { + let search_divider = `
`; + let display_link = + result.location.slice(Math.max(0), Math.min(50, result.location.length)) + + (result.location.length > 30 ? "..." : ""); // To cut-off the link because it messes with the overflow of the whole div + + if (result.page !== "") { + display_link += ` (${result.page})`; + } + + let textindex = new RegExp(`\\b${querystring}\\b`, "i").exec(result.text); + let text = + textindex !== null + ? result.text.slice( + Math.max(textindex.index - 100, 0), + Math.min( + textindex.index + querystring.length + 100, + result.text.length + ) + ) + : ""; // cut-off text before and after from the match + + let display_result = text.length + ? "..." + + text.replace( + new RegExp(`\\b${querystring}\\b`, "i"), // For first occurrence + '$&' + ) + + "..." + : ""; // highlights the match + + let in_code = false; + if (!["page", "section"].includes(result.category.toLowerCase())) { + in_code = true; + } + + // We encode the full url to escape some special characters which can lead to broken links + let result_div = ` + +
+
${result.title}
+
${result.category}
+
+

+ ${display_result} +

+
+ ${display_link} +
+
+ ${search_divider} + `; + + return result_div; +} + +/** + * Get selected filters, remake the filter html and lastly update the search modal + */ +function get_filters() { + let ele = $(".search-filters .search-filter-selected").get(); + filter_results = ele.map((x) => $(x).text().toLowerCase()); + modal_filters = make_modal_body_filters(filters, filter_results); + update_search(filter_results); +} + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +// Modal settings dialog +$(document).ready(function () { + var settings = $("#documenter-settings"); + $("#documenter-settings-button").click(function () { + settings.toggleClass("is-active"); + }); + // Close the dialog if X is clicked + $("#documenter-settings button.delete").click(function () { + settings.removeClass("is-active"); + }); + // Close dialog if ESC is pressed + $(document).keyup(function (e) { + if (e.keyCode == 27) settings.removeClass("is-active"); + }); +}); + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +let search_modal_header = ` + +`; + +let initial_search_body = ` +
Type something to get started!
+`; + +let search_modal_footer = ` + +`; + +$(document.body).append( + ` + + ` +); + +document.querySelector(".docs-search-query").addEventListener("click", () => { + openModal(); +}); + +document.querySelector(".close-search-modal").addEventListener("click", () => { + closeModal(); +}); + +$(document).on("click", ".search-result-link", function () { + closeModal(); +}); + +document.addEventListener("keydown", (event) => { + if ((event.ctrlKey || event.metaKey) && event.key === "/") { + openModal(); + } else if (event.key === "Escape") { + closeModal(); + } + + return false; +}); + +// Functions to open and close a modal +function openModal() { + let searchModal = document.querySelector("#search-modal"); + + searchModal.classList.add("is-active"); + document.querySelector(".documenter-search-input").focus(); +} + +function closeModal() { + let searchModal = document.querySelector("#search-modal"); + let initial_search_body = ` +
Type something to get started!
+ `; + + searchModal.classList.remove("is-active"); + document.querySelector(".documenter-search-input").blur(); + + if (!$(".search-modal-card-body").hasClass("is-justify-content-center")) { + $(".search-modal-card-body").addClass("is-justify-content-center"); + } + + $(".documenter-search-input").val(""); + $(".search-modal-card-body").html(initial_search_body); +} + +document + .querySelector("#search-modal .modal-background") + .addEventListener("click", () => { + closeModal(); + }); + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +// Manages the showing and hiding of the sidebar. +$(document).ready(function () { + var sidebar = $("#documenter > .docs-sidebar"); + var sidebar_button = $("#documenter-sidebar-button"); + sidebar_button.click(function (ev) { + ev.preventDefault(); + sidebar.toggleClass("visible"); + if (sidebar.hasClass("visible")) { + // Makes sure that the current menu item is visible in the sidebar. + $("#documenter .docs-menu a.is-active").focus(); + } + }); + $("#documenter > .docs-main").bind("click", function (ev) { + if ($(ev.target).is(sidebar_button)) { + return; + } + if (sidebar.hasClass("visible")) { + sidebar.removeClass("visible"); + } + }); +}); + +// Resizes the package name / sitename in the sidebar if it is too wide. +// Inspired by: https://github.com/davatron5000/FitText.js +$(document).ready(function () { + e = $("#documenter .docs-autofit"); + function resize() { + var L = parseInt(e.css("max-width"), 10); + var L0 = e.width(); + if (L0 > L) { + var h0 = parseInt(e.css("font-size"), 10); + e.css("font-size", (L * h0) / L0); + // TODO: make sure it survives resizes? + } + } + // call once and then register events + resize(); + $(window).resize(resize); + $(window).on("orientationchange", resize); +}); + +// Scroll the navigation bar to the currently selected menu item +$(document).ready(function () { + var sidebar = $("#documenter .docs-menu").get(0); + var active = $("#documenter .docs-menu .is-active").get(0); + if (typeof active !== "undefined") { + sidebar.scrollTop = active.offsetTop - sidebar.offsetTop - 15; + } +}); + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +// Theme picker setup +$(document).ready(function () { + // onchange callback + $("#documenter-themepicker").change(function themepick_callback(ev) { + var themename = $("#documenter-themepicker option:selected").attr("value"); + if (themename === "auto") { + // set_theme(window.matchMedia('(prefers-color-scheme: dark)').matches ? 'dark' : 'light'); + window.localStorage.removeItem("documenter-theme"); + } else { + // set_theme(themename); + window.localStorage.setItem("documenter-theme", themename); + } + // We re-use the global function from themeswap.js to actually do the swapping. + set_theme_from_local_storage(); + }); + + // Make sure that the themepicker displays the correct theme when the theme is retrieved + // from localStorage + if (typeof window.localStorage !== "undefined") { + var theme = window.localStorage.getItem("documenter-theme"); + if (theme !== null) { + $("#documenter-themepicker option").each(function (i, e) { + e.selected = e.value === theme; + }); + } + } +}); + +}) +//////////////////////////////////////////////////////////////////////////////// +require(['jquery'], function($) { + +// update the version selector with info from the siteinfo.js and ../versions.js files +$(document).ready(function () { + // If the version selector is disabled with DOCUMENTER_VERSION_SELECTOR_DISABLED in the + // siteinfo.js file, we just return immediately and not display the version selector. + if ( + typeof DOCUMENTER_VERSION_SELECTOR_DISABLED === "boolean" && + DOCUMENTER_VERSION_SELECTOR_DISABLED + ) { + return; + } + + var version_selector = $("#documenter .docs-version-selector"); + var version_selector_select = $("#documenter .docs-version-selector select"); + + version_selector_select.change(function (x) { + target_href = version_selector_select + .children("option:selected") + .get(0).value; + window.location.href = target_href; + }); + + // add the current version to the selector based on siteinfo.js, but only if the selector is empty + if ( + typeof DOCUMENTER_CURRENT_VERSION !== "undefined" && + $("#version-selector > option").length == 0 + ) { + var option = $( + "" + ); + version_selector_select.append(option); + } + + if (typeof DOC_VERSIONS !== "undefined") { + var existing_versions = version_selector_select.children("option"); + var existing_versions_texts = existing_versions.map(function (i, x) { + return x.text; + }); + DOC_VERSIONS.forEach(function (each) { + var version_url = documenterBaseURL + "/../" + each + "/"; + var existing_id = $.inArray(each, existing_versions_texts); + // if not already in the version selector, add it as a new option, + // otherwise update the old option with the URL and enable it + if (existing_id == -1) { + var option = $( + "" + ); + version_selector_select.append(option); + } else { + var option = existing_versions[existing_id]; + option.value = version_url; + option.disabled = false; + } + }); + } + + // only show the version selector if the selector has been populated + if (version_selector_select.children("option").length > 0) { + version_selector.toggleClass("visible"); + } +}); + +}) diff --git a/v0.14.0/assets/themes/documenter-dark.css b/v0.14.0/assets/themes/documenter-dark.css new file mode 100644 index 0000000..691b83a --- /dev/null +++ b/v0.14.0/assets/themes/documenter-dark.css @@ -0,0 +1,7 @@ +html.theme--documenter-dark .pagination-previous,html.theme--documenter-dark .pagination-next,html.theme--documenter-dark .pagination-link,html.theme--documenter-dark .pagination-ellipsis,html.theme--documenter-dark .file-cta,html.theme--documenter-dark .file-name,html.theme--documenter-dark .select select,html.theme--documenter-dark .textarea,html.theme--documenter-dark .input,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input,html.theme--documenter-dark .button{-moz-appearance:none;-webkit-appearance:none;align-items:center;border:1px solid transparent;border-radius:.4em;box-shadow:none;display:inline-flex;font-size:1rem;height:2.5em;justify-content:flex-start;line-height:1.5;padding-bottom:calc(0.5em - 1px);padding-left:calc(0.75em - 1px);padding-right:calc(0.75em - 1px);padding-top:calc(0.5em - 1px);position:relative;vertical-align:top}html.theme--documenter-dark .pagination-previous:focus,html.theme--documenter-dark .pagination-next:focus,html.theme--documenter-dark .pagination-link:focus,html.theme--documenter-dark .pagination-ellipsis:focus,html.theme--documenter-dark .file-cta:focus,html.theme--documenter-dark .file-name:focus,html.theme--documenter-dark .select select:focus,html.theme--documenter-dark .textarea:focus,html.theme--documenter-dark .input:focus,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input:focus,html.theme--documenter-dark .button:focus,html.theme--documenter-dark .is-focused.pagination-previous,html.theme--documenter-dark .is-focused.pagination-next,html.theme--documenter-dark .is-focused.pagination-link,html.theme--documenter-dark .is-focused.pagination-ellipsis,html.theme--documenter-dark .is-focused.file-cta,html.theme--documenter-dark .is-focused.file-name,html.theme--documenter-dark .select select.is-focused,html.theme--documenter-dark .is-focused.textarea,html.theme--documenter-dark .is-focused.input,html.theme--documenter-dark #documenter 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kbd.button.is-inverted.is-hovered{background-color:#f2f2f2}html.theme--documenter-dark .button.is-dark.is-inverted[disabled],html.theme--documenter-dark .content kbd.button.is-inverted[disabled],fieldset[disabled] html.theme--documenter-dark .button.is-dark.is-inverted,fieldset[disabled] html.theme--documenter-dark .content kbd.button.is-inverted{background-color:#fff;border-color:transparent;box-shadow:none;color:#282f2f}html.theme--documenter-dark .button.is-dark.is-loading::after,html.theme--documenter-dark .content kbd.button.is-loading::after{border-color:transparent transparent #fff #fff !important}html.theme--documenter-dark .button.is-dark.is-outlined,html.theme--documenter-dark .content kbd.button.is-outlined{background-color:transparent;border-color:#282f2f;color:#282f2f}html.theme--documenter-dark .button.is-dark.is-outlined:hover,html.theme--documenter-dark .content kbd.button.is-outlined:hover,html.theme--documenter-dark 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kbd.button.is-outlined.is-loading.is-hovered::after,html.theme--documenter-dark .button.is-dark.is-outlined.is-loading:focus::after,html.theme--documenter-dark .content kbd.button.is-outlined.is-loading:focus::after,html.theme--documenter-dark .button.is-dark.is-outlined.is-loading.is-focused::after,html.theme--documenter-dark .content kbd.button.is-outlined.is-loading.is-focused::after{border-color:transparent transparent #fff #fff !important}html.theme--documenter-dark .button.is-dark.is-outlined[disabled],html.theme--documenter-dark .content kbd.button.is-outlined[disabled],fieldset[disabled] html.theme--documenter-dark .button.is-dark.is-outlined,fieldset[disabled] html.theme--documenter-dark .content kbd.button.is-outlined{background-color:transparent;border-color:#282f2f;box-shadow:none;color:#282f2f}html.theme--documenter-dark .button.is-dark.is-inverted.is-outlined,html.theme--documenter-dark .content 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.button.is-warning.is-outlined[disabled],fieldset[disabled] html.theme--documenter-dark .button.is-warning.is-outlined{background-color:transparent;border-color:#ad8100;box-shadow:none;color:#ad8100}html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined{background-color:transparent;border-color:#fff;color:#fff}html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined:hover,html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined.is-hovered,html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined:focus,html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined.is-focused{background-color:#fff;color:#ad8100}html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined.is-loading:hover::after,html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined.is-loading.is-hovered::after,html.theme--documenter-dark .button.is-warning.is-inverted.is-outlined.is-loading:focus::after,html.theme--documenter-dark 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.button.is-danger.is-outlined.is-loading::after{border-color:transparent transparent #9e1b0d #9e1b0d !important}html.theme--documenter-dark .button.is-danger.is-outlined.is-loading:hover::after,html.theme--documenter-dark .button.is-danger.is-outlined.is-loading.is-hovered::after,html.theme--documenter-dark .button.is-danger.is-outlined.is-loading:focus::after,html.theme--documenter-dark .button.is-danger.is-outlined.is-loading.is-focused::after{border-color:transparent transparent #fff #fff !important}html.theme--documenter-dark .button.is-danger.is-outlined[disabled],fieldset[disabled] html.theme--documenter-dark .button.is-danger.is-outlined{background-color:transparent;border-color:#9e1b0d;box-shadow:none;color:#9e1b0d}html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined{background-color:transparent;border-color:#fff;color:#fff}html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined:hover,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-hovered,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined:focus,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-focused{background-color:#fff;color:#9e1b0d}html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-loading:hover::after,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-loading.is-hovered::after,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-loading:focus::after,html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined.is-loading.is-focused::after{border-color:transparent transparent #9e1b0d #9e1b0d !important}html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined[disabled],fieldset[disabled] html.theme--documenter-dark .button.is-danger.is-inverted.is-outlined{background-color:transparent;border-color:#fff;box-shadow:none;color:#fff}html.theme--documenter-dark .button.is-danger.is-light{background-color:#fdeeec;color:#ec311d}html.theme--documenter-dark .button.is-danger.is-light:hover,html.theme--documenter-dark .button.is-danger.is-light.is-hovered{background-color:#fce3e0;border-color:transparent;color:#ec311d}html.theme--documenter-dark .button.is-danger.is-light:active,html.theme--documenter-dark .button.is-danger.is-light.is-active{background-color:#fcd8d5;border-color:transparent;color:#ec311d}html.theme--documenter-dark .button.is-small,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.button{font-size:.75rem}html.theme--documenter-dark .button.is-small:not(.is-rounded),html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.button:not(.is-rounded){border-radius:3px}html.theme--documenter-dark .button.is-normal{font-size:1rem}html.theme--documenter-dark .button.is-medium{font-size:1.25rem}html.theme--documenter-dark .button.is-large{font-size:1.5rem}html.theme--documenter-dark .button[disabled],fieldset[disabled] html.theme--documenter-dark .button{background-color:#8c9b9d;border-color:#5e6d6f;box-shadow:none;opacity:.5}html.theme--documenter-dark .button.is-fullwidth{display:flex;width:100%}html.theme--documenter-dark .button.is-loading{color:transparent !important;pointer-events:none}html.theme--documenter-dark .button.is-loading::after{position:absolute;left:calc(50% - (1em * 0.5));top:calc(50% - (1em * 0.5));position:absolute !important}html.theme--documenter-dark .button.is-static{background-color:#282f2f;border-color:#5e6d6f;color:#dbdee0;box-shadow:none;pointer-events:none}html.theme--documenter-dark .button.is-rounded,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.button{border-radius:9999px;padding-left:calc(1em + 0.25em);padding-right:calc(1em + 0.25em)}html.theme--documenter-dark .buttons{align-items:center;display:flex;flex-wrap:wrap;justify-content:flex-start}html.theme--documenter-dark .buttons .button{margin-bottom:0.5rem}html.theme--documenter-dark .buttons .button:not(:last-child):not(.is-fullwidth){margin-right:.5rem}html.theme--documenter-dark .buttons:last-child{margin-bottom:-0.5rem}html.theme--documenter-dark .buttons:not(:last-child){margin-bottom:1rem}html.theme--documenter-dark .buttons.are-small .button:not(.is-normal):not(.is-medium):not(.is-large){font-size:.75rem}html.theme--documenter-dark .buttons.are-small .button:not(.is-normal):not(.is-medium):not(.is-large):not(.is-rounded){border-radius:3px}html.theme--documenter-dark .buttons.are-medium .button:not(.is-small):not(.is-normal):not(.is-large){font-size:1.25rem}html.theme--documenter-dark .buttons.are-large .button:not(.is-small):not(.is-normal):not(.is-medium){font-size:1.5rem}html.theme--documenter-dark .buttons.has-addons .button:not(:first-child){border-bottom-left-radius:0;border-top-left-radius:0}html.theme--documenter-dark .buttons.has-addons .button:not(:last-child){border-bottom-right-radius:0;border-top-right-radius:0;margin-right:-1px}html.theme--documenter-dark .buttons.has-addons .button:last-child{margin-right:0}html.theme--documenter-dark .buttons.has-addons .button:hover,html.theme--documenter-dark .buttons.has-addons .button.is-hovered{z-index:2}html.theme--documenter-dark .buttons.has-addons .button:focus,html.theme--documenter-dark .buttons.has-addons .button.is-focused,html.theme--documenter-dark .buttons.has-addons .button:active,html.theme--documenter-dark .buttons.has-addons .button.is-active,html.theme--documenter-dark .buttons.has-addons .button.is-selected{z-index:3}html.theme--documenter-dark .buttons.has-addons .button:focus:hover,html.theme--documenter-dark .buttons.has-addons .button.is-focused:hover,html.theme--documenter-dark .buttons.has-addons .button:active:hover,html.theme--documenter-dark .buttons.has-addons .button.is-active:hover,html.theme--documenter-dark .buttons.has-addons .button.is-selected:hover{z-index:4}html.theme--documenter-dark .buttons.has-addons .button.is-expanded{flex-grow:1;flex-shrink:1}html.theme--documenter-dark .buttons.is-centered{justify-content:center}html.theme--documenter-dark .buttons.is-centered:not(.has-addons) .button:not(.is-fullwidth){margin-left:0.25rem;margin-right:0.25rem}html.theme--documenter-dark .buttons.is-right{justify-content:flex-end}html.theme--documenter-dark .buttons.is-right:not(.has-addons) .button:not(.is-fullwidth){margin-left:0.25rem;margin-right:0.25rem}@media screen and (max-width: 768px){html.theme--documenter-dark .button.is-responsive.is-small,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.is-responsive{font-size:.5625rem}html.theme--documenter-dark .button.is-responsive,html.theme--documenter-dark .button.is-responsive.is-normal{font-size:.65625rem}html.theme--documenter-dark .button.is-responsive.is-medium{font-size:.75rem}html.theme--documenter-dark .button.is-responsive.is-large{font-size:1rem}}@media screen and (min-width: 769px) and (max-width: 1055px){html.theme--documenter-dark .button.is-responsive.is-small,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.is-responsive{font-size:.65625rem}html.theme--documenter-dark .button.is-responsive,html.theme--documenter-dark .button.is-responsive.is-normal{font-size:.75rem}html.theme--documenter-dark .button.is-responsive.is-medium{font-size:1rem}html.theme--documenter-dark .button.is-responsive.is-large{font-size:1.25rem}}html.theme--documenter-dark .container{flex-grow:1;margin:0 auto;position:relative;width:auto}html.theme--documenter-dark .container.is-fluid{max-width:none !important;padding-left:32px;padding-right:32px;width:100%}@media screen and (min-width: 1056px){html.theme--documenter-dark .container{max-width:992px}}@media screen and (max-width: 1215px){html.theme--documenter-dark .container.is-widescreen:not(.is-max-desktop){max-width:1152px}}@media screen and (max-width: 1407px){html.theme--documenter-dark .container.is-fullhd:not(.is-max-desktop):not(.is-max-widescreen){max-width:1344px}}@media screen and (min-width: 1216px){html.theme--documenter-dark .container:not(.is-max-desktop){max-width:1152px}}@media screen and (min-width: 1408px){html.theme--documenter-dark .container:not(.is-max-desktop):not(.is-max-widescreen){max-width:1344px}}html.theme--documenter-dark .content li+li{margin-top:0.25em}html.theme--documenter-dark .content p:not(:last-child),html.theme--documenter-dark .content dl:not(:last-child),html.theme--documenter-dark .content ol:not(:last-child),html.theme--documenter-dark .content ul:not(:last-child),html.theme--documenter-dark .content blockquote:not(:last-child),html.theme--documenter-dark .content pre:not(:last-child),html.theme--documenter-dark .content table:not(:last-child){margin-bottom:1em}html.theme--documenter-dark .content h1,html.theme--documenter-dark .content h2,html.theme--documenter-dark .content h3,html.theme--documenter-dark .content h4,html.theme--documenter-dark .content h5,html.theme--documenter-dark .content h6{color:#f2f2f2;font-weight:600;line-height:1.125}html.theme--documenter-dark .content h1{font-size:2em;margin-bottom:0.5em}html.theme--documenter-dark .content h1:not(:first-child){margin-top:1em}html.theme--documenter-dark .content h2{font-size:1.75em;margin-bottom:0.5714em}html.theme--documenter-dark .content h2:not(:first-child){margin-top:1.1428em}html.theme--documenter-dark .content h3{font-size:1.5em;margin-bottom:0.6666em}html.theme--documenter-dark .content h3:not(:first-child){margin-top:1.3333em}html.theme--documenter-dark .content h4{font-size:1.25em;margin-bottom:0.8em}html.theme--documenter-dark .content h5{font-size:1.125em;margin-bottom:0.8888em}html.theme--documenter-dark .content h6{font-size:1em;margin-bottom:1em}html.theme--documenter-dark .content blockquote{background-color:#282f2f;border-left:5px solid #5e6d6f;padding:1.25em 1.5em}html.theme--documenter-dark .content ol{list-style-position:outside;margin-left:2em;margin-top:1em}html.theme--documenter-dark .content ol:not([type]){list-style-type:decimal}html.theme--documenter-dark .content ol.is-lower-alpha:not([type]){list-style-type:lower-alpha}html.theme--documenter-dark .content ol.is-lower-roman:not([type]){list-style-type:lower-roman}html.theme--documenter-dark .content ol.is-upper-alpha:not([type]){list-style-type:upper-alpha}html.theme--documenter-dark .content ol.is-upper-roman:not([type]){list-style-type:upper-roman}html.theme--documenter-dark .content ul{list-style:disc outside;margin-left:2em;margin-top:1em}html.theme--documenter-dark .content ul ul{list-style-type:circle;margin-top:0.5em}html.theme--documenter-dark .content ul ul ul{list-style-type:square}html.theme--documenter-dark .content dd{margin-left:2em}html.theme--documenter-dark .content figure{margin-left:2em;margin-right:2em;text-align:center}html.theme--documenter-dark .content figure:not(:first-child){margin-top:2em}html.theme--documenter-dark .content figure:not(:last-child){margin-bottom:2em}html.theme--documenter-dark .content figure img{display:inline-block}html.theme--documenter-dark .content figure figcaption{font-style:italic}html.theme--documenter-dark .content pre{-webkit-overflow-scrolling:touch;overflow-x:auto;padding:0;white-space:pre;word-wrap:normal}html.theme--documenter-dark .content sup,html.theme--documenter-dark .content sub{font-size:75%}html.theme--documenter-dark .content table{width:100%}html.theme--documenter-dark .content table td,html.theme--documenter-dark .content table th{border:1px solid #5e6d6f;border-width:0 0 1px;padding:0.5em 0.75em;vertical-align:top}html.theme--documenter-dark .content table th{color:#f2f2f2}html.theme--documenter-dark .content table th:not([align]){text-align:inherit}html.theme--documenter-dark .content table 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html.theme--documenter-dark .navbar-dropdown,html.theme--documenter-dark .navbar-dropdown.is-boxed{border-radius:8px;border-top:none;box-shadow:0 8px 8px rgba(10,10,10,0.1), 0 0 0 1px rgba(10,10,10,0.1);display:block;opacity:0;pointer-events:none;top:calc(100% + (-4px));transform:translateY(-5px);transition-duration:86ms;transition-property:opacity, transform}html.theme--documenter-dark .navbar-dropdown.is-right{left:auto;right:0}html.theme--documenter-dark .navbar-divider{display:block}html.theme--documenter-dark .navbar>.container .navbar-brand,html.theme--documenter-dark .container>.navbar .navbar-brand{margin-left:-.75rem}html.theme--documenter-dark .navbar>.container .navbar-menu,html.theme--documenter-dark .container>.navbar .navbar-menu{margin-right:-.75rem}html.theme--documenter-dark .navbar.is-fixed-bottom-desktop,html.theme--documenter-dark .navbar.is-fixed-top-desktop{left:0;position:fixed;right:0;z-index:30}html.theme--documenter-dark 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a.navbar-item.is-active:not(:focus):not(:hover),html.theme--documenter-dark .navbar-link.is-active:not(:focus):not(:hover){background-color:rgba(0,0,0,0)}html.theme--documenter-dark .navbar-item.has-dropdown:focus .navbar-link,html.theme--documenter-dark .navbar-item.has-dropdown:hover .navbar-link,html.theme--documenter-dark .navbar-item.has-dropdown.is-active .navbar-link{background-color:rgba(0,0,0,0)}}html.theme--documenter-dark .hero.is-fullheight-with-navbar{min-height:calc(100vh - 4rem)}html.theme--documenter-dark .pagination{font-size:1rem;margin:-.25rem}html.theme--documenter-dark .pagination.is-small,html.theme--documenter-dark #documenter .docs-sidebar form.docs-search>input.pagination{font-size:.75rem}html.theme--documenter-dark .pagination.is-medium{font-size:1.25rem}html.theme--documenter-dark .pagination.is-large{font-size:1.5rem}html.theme--documenter-dark .pagination.is-rounded .pagination-previous,html.theme--documenter-dark #documenter .docs-sidebar 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+ Maintainer: @highlightjs/core-team + Website: https://highlightjs.org/ + License: see project LICENSE + Touched: 2021 +*/pre code.hljs{display:block;overflow-x:auto;padding:1em}code.hljs{padding:3px 5px}.hljs{background:#F3F3F3;color:#444}.hljs-comment{color:#697070}.hljs-tag,.hljs-punctuation{color:#444a}.hljs-tag .hljs-name,.hljs-tag .hljs-attr{color:#444}.hljs-keyword,.hljs-attribute,.hljs-selector-tag,.hljs-meta .hljs-keyword,.hljs-doctag,.hljs-name{font-weight:bold}.hljs-type,.hljs-string,.hljs-number,.hljs-selector-id,.hljs-selector-class,.hljs-quote,.hljs-template-tag,.hljs-deletion{color:#880000}.hljs-title,.hljs-section{color:#880000;font-weight:bold}.hljs-regexp,.hljs-symbol,.hljs-variable,.hljs-template-variable,.hljs-link,.hljs-selector-attr,.hljs-operator,.hljs-selector-pseudo{color:#ab5656}.hljs-literal{color:#695}.hljs-built_in,.hljs-bullet,.hljs-code,.hljs-addition{color:#397300}.hljs-meta{color:#1f7199}.hljs-meta .hljs-string{color:#38a}.hljs-emphasis{font-style:italic}.hljs-strong{font-weight:bold} diff --git a/v0.14.0/assets/themeswap.js b/v0.14.0/assets/themeswap.js new file mode 100644 index 0000000..9f5eebe --- /dev/null +++ b/v0.14.0/assets/themeswap.js @@ -0,0 +1,84 @@ +// Small function to quickly swap out themes. Gets put into the tag.. +function set_theme_from_local_storage() { + // Initialize the theme to null, which means default + var theme = null; + // If the browser supports the localstorage and is not disabled then try to get the + // documenter theme + if (window.localStorage != null) { + // Get the user-picked theme from localStorage. May be `null`, which means the default + // theme. + theme = window.localStorage.getItem("documenter-theme"); + } + // Check if the users preference is for dark color scheme + var darkPreference = + window.matchMedia("(prefers-color-scheme: dark)").matches === true; + // Initialize a few variables for the loop: + // + // - active: will contain the index of the theme that should be active. Note that there + // is no guarantee that localStorage contains sane values. If `active` stays `null` + // we either could not find the theme or it is the default (primary) theme anyway. + // Either way, we then need to stick to the primary theme. + // + // - disabled: style sheets that should be disabled (i.e. all the theme style sheets + // that are not the currently active theme) + var active = null; + var disabled = []; + var primaryLightTheme = null; + var primaryDarkTheme = null; + for (var i = 0; i < document.styleSheets.length; i++) { + var ss = document.styleSheets[i]; + // The tag of each style sheet is expected to have a data-theme-name attribute + // which must contain the name of the theme. The names in localStorage much match this. + var themename = ss.ownerNode.getAttribute("data-theme-name"); + // attribute not set => non-theme stylesheet => ignore + if (themename === null) continue; + // To distinguish the default (primary) theme, it needs to have the data-theme-primary + // attribute set. + if (ss.ownerNode.getAttribute("data-theme-primary") !== null) { + primaryLightTheme = themename; + } + // Check if the theme is primary dark theme so that we could store its name in darkTheme + if (ss.ownerNode.getAttribute("data-theme-primary-dark") !== null) { + primaryDarkTheme = themename; + } + // If we find a matching theme (and it's not the default), we'll set active to non-null + if (themename === theme) active = i; + // Store the style sheets of inactive themes so that we could disable them + if (themename !== theme) disabled.push(ss); + } + var activeTheme = null; + if (active !== null) { + // If we did find an active theme, we'll (1) add the theme--$(theme) class to + document.getElementsByTagName("html")[0].className = "theme--" + theme; + activeTheme = theme; + } else { + // If we did _not_ find an active theme, then we need to fall back to the primary theme + // which can either be dark or light, depending on the user's OS preference. + var activeTheme = darkPreference ? primaryDarkTheme : primaryLightTheme; + // In case it somehow happens that the relevant primary theme was not found in the + // preceding loop, we abort without doing anything. + if (activeTheme === null) { + console.error("Unable to determine primary theme."); + return; + } + // When switching to the primary light theme, then we must not have a class name + // for the tag. That's only for non-primary or the primary dark theme. + if (darkPreference) { + document.getElementsByTagName("html")[0].className = + "theme--" + activeTheme; + } else { + document.getElementsByTagName("html")[0].className = ""; + } + } + for (var i = 0; i < document.styleSheets.length; i++) { + var ss = document.styleSheets[i]; + // The tag of each style sheet is expected to have a data-theme-name attribute + // which must contain the name of the theme. The names in localStorage much match this. + var themename = ss.ownerNode.getAttribute("data-theme-name"); + // attribute not set => non-theme stylesheet => ignore + if (themename === null) continue; + // we'll disable all the stylesheets, except for the active one + ss.disabled = !(themename == activeTheme); + } +} +set_theme_from_local_storage(); diff --git a/v0.14.0/assets/warner.js b/v0.14.0/assets/warner.js new file mode 100644 index 0000000..3f6f5d0 --- /dev/null +++ b/v0.14.0/assets/warner.js @@ -0,0 +1,52 @@ +function maybeAddWarning() { + // DOCUMENTER_NEWEST is defined in versions.js, DOCUMENTER_CURRENT_VERSION and DOCUMENTER_STABLE + // in siteinfo.js. + // If either of these are undefined something went horribly wrong, so we abort. + if ( + window.DOCUMENTER_NEWEST === undefined || + window.DOCUMENTER_CURRENT_VERSION === undefined || + window.DOCUMENTER_STABLE === undefined + ) { + return; + } + + // Current version is not a version number, so we can't tell if it's the newest version. Abort. + if (!/v(\d+\.)*\d+/.test(window.DOCUMENTER_CURRENT_VERSION)) { + return; + } + + // Current version is newest version, so no need to add a warning. + if (window.DOCUMENTER_NEWEST === window.DOCUMENTER_CURRENT_VERSION) { + return; + } + + // Add a noindex meta tag (unless one exists) so that search engines don't index this version of the docs. + if (document.body.querySelector('meta[name="robots"]') === null) { + const meta = document.createElement("meta"); + meta.name = "robots"; + meta.content = "noindex"; + + document.getElementsByTagName("head")[0].appendChild(meta); + } + + const div = document.createElement("div"); + div.classList.add("outdated-warning-overlay"); + const closer = document.createElement("button"); + closer.classList.add("outdated-warning-closer", "delete"); + closer.addEventListener("click", function () { + document.body.removeChild(div); + }); + const href = window.documenterBaseURL + "/../" + window.DOCUMENTER_STABLE; + div.innerHTML = + 'This documentation is not for the latest stable release, but for either the development version or an older release.
Click here to go to the documentation for the latest stable release.'; + div.appendChild(closer); + document.body.appendChild(div); +} + +if (document.readyState === "loading") { + document.addEventListener("DOMContentLoaded", maybeAddWarning); +} else { + maybeAddWarning(); +} diff --git a/v0.14.0/developers/contributing/index.html b/v0.14.0/developers/contributing/index.html new file mode 100644 index 0000000..f203c81 --- /dev/null +++ b/v0.14.0/developers/contributing/index.html @@ -0,0 +1,49 @@ + +Contributing · CrystallographyBase.jl

Contributing

Welcome! This document explains some ways you can contribute to CrystallographyBase.

Code of conduct

This project and everyone participating in it is governed by the Contributor Covenant Code of Conduct. By participating, you are expected to uphold this code.

Join the community forum

First up, join the community forum.

The forum is a good place to ask questions about how to use CrystallographyBase. You can also use the forum to discuss possible feature requests and bugs before raising a GitHub issue (more on this below).

Aside from asking questions, the easiest way you can contribute to CrystallographyBase is to help answer questions on the forum!

Improve the documentation

Chances are, if you asked (or answered) a question on the community forum, then it is a sign that the documentation could be improved. Moreover, since it is your question, you are probably the best-placed person to improve it!

The docs are written in Markdown and are built using Documenter.jl. You can find the source of all the docs here.

If your change is small (like fixing typos or one or two sentence corrections), the easiest way to do this is via GitHub's online editor. (GitHub has help on how to do this.)

If your change is larger or touches multiple files, you will need to make the change locally and then use Git to submit a pull request. (See Contribute code to CrystallographyBase below for more on this.)

File a bug report

Another way to contribute to CrystallographyBase is to file bug reports.

Make sure you read the info in the box where you write the body of the issue before posting. You can also find a copy of that info here.

Tip

If you're unsure whether you have a real bug, post on the community forum first. Someone will either help you fix the problem or let you know the most appropriate place to open a bug report.

Contribute code to CrystallographyBase

Finally, you can also contribute code to CrystallographyBase!

Warning

If you do not have experience with Git, GitHub, and Julia development, the first steps can be a little daunting. However, there are lots of tutorials available online, including:

Once you are familiar with Git and GitHub, the workflow for contributing code to CrystallographyBase is similar to the following:

Step 1: decide what to work on

The first step is to find an open issue (or open a new one) for the problem you want to solve. Then, before spending too much time on it, discuss what you are planning to do in the issue to see if other contributors are fine with your proposed changes. Getting feedback early can improve code quality and avoid time spent writing code that does not get merged into CrystallographyBase.

Tip

At this point, remember to be patient and polite; you may get a lot of comments on your issue! However, do not be afraid! Comments mean that people are willing to help you improve the code that you are contributing to CrystallographyBase.

Step 2: fork CrystallographyBase

Go to https://github.com/MineralsCloud/CrystallographyBase.jl and click the "Fork" button in the top-right corner. This will create a copy of CrystallographyBase under your GitHub account.

Step 3: install CrystallographyBase locally

Similar to Installation Guide, open the Julia REPL and run:

julia> using Pkg
julia> Pkg.update() Updating registry at `~/.julia/registries/General.toml` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml` +[ Info: We haven't cleaned this depot up for a bit, running Pkg.gc()... + Active manifest files: 3 found + Active artifact files: 0 found + Active scratchspaces: 0 found + Deleted no artifacts, repos, packages or scratchspaces
julia> Pkg.develop("CrystallographyBase") Cloning git-repo `https://github.com/MineralsCloud/CrystallographyBase.jl.git` + Resolving package versions... + Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml` + [93b1d1cd] ~ CrystallographyBase v0.14.0 `~/work/CrystallographyBase.jl/CrystallographyBase.jl` ⇒ v0.14.0 `~/.julia/dev/CrystallographyBase` + Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml` + [93b1d1cd] ~ CrystallographyBase v0.14.0 `~/work/CrystallographyBase.jl/CrystallographyBase.jl` ⇒ v0.14.0 `~/.julia/dev/CrystallographyBase`

Then the package will be cloned to your local machine. On *nix systems, the default path is ~/.julia/dev/CrystallographyBase unless you modify the JULIA_DEPOT_PATH environment variable. If you're on Windows, this will be C:\\Users\\<my_name>\\.julia\\dev\\CrystallographyBase. In the following text, we will call it PKGROOT.

Go to PKGROOT, start a new Julia session, and run

julia> using Pkg
julia> Pkg.instantiate()Precompiling project... +CrystallographyBase + 1 dependency successfully precompiled in 2 seconds. 26 already precompiled. + 1 dependency precompiled but a different version is currently loaded. Restart julia to access the new version

to instantiate the project.

Step 4: checkout a new branch

Note

In the following, replace any instance of GITHUB_ACCOUNT with your GitHub username.

The next step is to check out a development branch. In a terminal (or command prompt on Windows), run:

cd ~/.julia/dev/CrystallographyBase
+
+git remote add GITHUB_ACCOUNT https://github.com/GITHUB_ACCOUNT/CrystallographyBase.jl.git
+
+git checkout main
+
+git pull
+
+git checkout -b my_new_branch

Step 5: make changes

Now make any changes to the source code inside the ~/.julia/dev/CrystallographyBase directory.

Make sure you:

Tip

When you change the source code, you will need to restart Julia for the changes to take effect. If this is a pain, install Revise.jl.

Step 6a: test your code changes

To test that your changes work, run the CrystallographyBase test-suite by opening Julia and running:

julia> cd(joinpath(DEPOT_PATH[1], "dev", "CrystallographyBase"))
+
+julia> using Pkg
+
+julia> Pkg.activate(".")
+  Activating new project at `~/.julia/dev/CrystallographyBase`
+
+julia> Pkg.test()
Warning

Running the tests might take a long time.

Tip

If you are using Revise.jl, you can also run the tests by calling include:

include("test/runtests.jl")

This can be faster if you want to re-run the tests multiple times.

Step 6b: test your documentation changes

Open Julia, then run:

julia> cd(joinpath(DEPOT_PATH[1], "dev", "CrystallographyBase", "docs"))
+
+julia> using Pkg
+
+julia> Pkg.activate(".")
+  Activating new project at `~/.julia/dev/CrystallographyBase/docs`
+
+julia> include("src/make.jl")

After a while, a folder PKGROOT/docs/build will appear. Open PKGROOT/docs/build/index.html with your favorite browser, and have fun!

Warning

Building the documentation might take a long time.

Tip

If there's a problem with the tests that you don't know how to fix, don't worry. Continue to step 5, and one of the CrystallographyBase contributors will comment on your pull request, telling you how to fix things.

Step 7: make a pull request

Once you've made changes, you're ready to push the changes to GitHub. Run:

cd ~/.julia/dev/CrystallographyBase
+
+git add .
+
+git commit -m "A descriptive message of the changes"
+
+git push -u GITHUB_ACCOUNT my_new_branch

Then go to our pull request page and follow the instructions that pop up to open a pull request.

Step 8: respond to comments

At this point, remember to be patient and polite; you may get a lot of comments on your pull request! However, do not be afraid! A lot of comments means that people are willing to help you improve the code that you are contributing to CrystallographyBase.

To respond to the comments, go back to step 5, make any changes, test the changes in step 6, and then make a new commit in step 7. Your PR will automatically update.

Step 9: cleaning up

Once the PR is merged, clean-up your Git repository, ready for the next contribution!

cd ~/.julia/dev/CrystallographyBase
+
+git checkout main
+
+git pull
Note

If you have suggestions to improve this guide, please make a pull request! It's particularly helpful if you do this after your first pull request because you'll know all the parts that could be explained better.

Thanks for contributing to CrystallographyBase!

diff --git a/v0.14.0/developers/design-principles/index.html b/v0.14.0/developers/design-principles/index.html new file mode 100644 index 0000000..498f5ec --- /dev/null +++ b/v0.14.0/developers/design-principles/index.html @@ -0,0 +1,16 @@ + +Design Principles · CrystallographyBase.jl

Design Principles

We adopt some SciML design guidelines here. Please read them before contributing!

Consistency vs adherence

According to PEP8:

A style guide is about consistency. Consistency with this style guide is important. Consistency within a project is more important. Consistency within one module or function is the most important.

However, know when to be inconsistent—sometimes style guide recommendations just aren't applicable. When in doubt, use your best judgment. Look at other examples and decide what looks best. And don’t hesitate to ask!

Community contribution guidelines

For a comprehensive set of community contribution guidelines, refer to ColPrac. A relevant point to highlight is that one PR should do one thing. In the context of style, this means that PRs which update the style of a package's code should not be mixed with fundamental code contributions. This separation makes it easier to ensure that large style improvement are isolated from substantive (and potentially breaking) code changes.

Open source contributions are allowed to start small and grow over time

If the standard for code contributions is that every PR needs to support every possible input type that anyone can think of, the barrier would be too high for newcomers. Instead, the principle is to be as correct as possible to begin with, and grow the generic support over time. All recommended functionality should be tested, any known generality issues should be documented in an issue (and with a @test_broken test when possible).

Generic code is preferred unless code is known to be specific

For example, the code:

julia> function f(A, B)
+           for i in 1:length(A)
+               A[i] = A[i] + B[i]
+           end
+       endf (generic function with 1 method)

would not be preferred for two reasons. One is that it assumes A uses one-based indexing, which would fail in cases like OffsetArrays.jl and FFTViews.jl. Another issue is that it requires indexing, while not all array types support indexing (for example, CuArrays.jl). A more generic compatible implementation of this function would be to use broadcast, for example:

julia> function f(A, B)
+           @. A = A + B
+       endf (generic function with 1 method)

which would allow support for a wider variety of array types.

Internal types should match the types used by users when possible

If f(A) takes the input of some collections and computes an output from those collections, then it should be expected that if the user gives A as an Array, the computation should be done via Arrays. If A was a CuArray, then it should be expected that the computation should be internally done using a CuArray (or appropriately error if not supported). For these reasons, constructing arrays via generic methods, like similar(A), is preferred when writing f instead of using non-generic constructors like Array(undef,size(A)) unless the function is documented as being non-generic.

Trait definition and adherence to generic interface is preferred when possible

Julia provides many interfaces, for example:

Those interfaces should be followed when possible. For example, when defining broadcast overloads, one should implement a BroadcastStyle as suggested by the documentation instead of simply attempting to bypass the broadcast system via copyto! overloads.

When interface functions are missing, these should be added to an interface package, like ArrayInterface.jl. Such traits should be declared and used when appropriate. For example, if a line of code requires mutation, the trait ArrayInterface.ismutable(A) should be checked before attempting to mutate, and informative error messages should be written to capture the immutable case (or, an alternative code which does not mutate should be given).

One example of this principle is demonstrated in the generation of Jacobian matrices. In many scientific applications, one may wish to generate a Jacobian cache from the user's input u0. A naive way to generate this Jacobian is J = similar(u0,length(u0),length(u0)). However, this will generate a Jacobian J such that J isa Matrix.

Macros should be limited and only be used for syntactic sugar

Macros define new syntax, and for this reason they tend to be less composable than other coding styles and require prior familiarity to be easily understood. One principle to keep in mind is, "can the person reading the code easily picture what code is being generated?". For example, a user of Soss.jl may not know what code is being generated by:

@model (x, α) begin
+    σ ~ Exponential()
+    β ~ Normal()
+    y ~ For(x) do xj
+        Normal(α + β * xj, σ)
+    end
+    return y
+end

and thus using such a macro as the interface is not preferred when possible. However, a macro like @muladd is trivial to picture on a code (it recursively transforms a*b + c to muladd(a,b,c) for more accuracy and efficiency), so using such a macro for example:

julia> @macroexpand(@muladd k3 = f(t + c3 * dt, @. uprev + dt * (a031 * k1 + a032 * k2)))
+:(k3 = f((muladd)(c3, dt, t), (muladd).(dt, (muladd).(a032, k2, (*).(a031, k1)), uprev)))

is recommended. Some macros in this category are:

Some performance macros, like @simd, @threads, or @turbo from LoopVectorization.jl, make an exception in that their generated code may be foreign to many users. However, they still are classified as appropriate uses as they are syntactic sugar since they do (or should) not change the behavior of the program in measurable ways other than performance.

Errors should be caught as early as possible, and error messages should be made contextually clear for newcomers

Whenever possible, defensive programming should be used to check for potential errors before they are encountered deeper within a package. For example, if one knows that f(u0,p) will error unless u0 is the size of p, this should be caught at the start of the function to throw a domain specific error, for example "parameters and initial condition should be the same size".

Subpackaging and interface packages is preferred over conditional modules via Requires.jl

Requires.jl should be avoided at all costs. If an interface package exists, such as ChainRulesCore.jl for defining automatic differentiation rules without requiring a dependency on the whole ChainRules.jl system, or RecipesBase.jl which allows for defining Plots.jl plot recipes without a dependency on Plots.jl, a direct dependency on these interface packages is preferred.

Otherwise, instead of resorting to a conditional dependency using Requires.jl, it is preferred one creates subpackages, i.e. smaller independent packages kept within the same GitHub repository with independent versioning and package management. An example of this is seen in Optimization.jl which has subpackages like OptimizationBBO.jl for BlackBoxOptim.jl support.

Some important interface packages to be aware of include:

Functions should either attempt to be non-allocating and reuse caches, or treat inputs as immutable

Mutating codes and non-mutating codes fall into different worlds. When a code is fully immutable, the compiler can better reason about dependencies, optimize the code, and check for correctness. However, many times a code making the fullest use of mutation can outperform even what the best compilers of today can generate. That said, the worst of all worlds is when code mixes mutation with non-mutating code. Not only is this a mishmash of coding styles, it has the potential non-locality and compiler proof issues of mutating code while not fully benefiting from the mutation.

Out-of-place and immutability is preferred when sufficient performant

Mutation is used to get more performance by decreasing the amount of heap allocations. However, if it's not helpful for heap allocations in a given spot, do not use mutation. Mutation is scary and should be avoided unless it gives an immediate benefit. For example, if matrices are sufficiently large, then A*B is as fast as mul!(C,A,B), and thus writing A*B is preferred (unless the rest of the function is being careful about being fully non-allocating, in which case this should be mul! for consistency).

Similarly, when defining types, using struct is preferred to mutable struct unless mutating the struct is a common occurrence. Even if mutating the struct is a common occurrence, see whether using Setfield.jl is sufficient. The compiler will optimize the construction of immutable structs, and thus this can be more efficient if it's not too much of a code hassle.

Tests should attempt to cover a wide gamut of input types

Code coverage numbers are meaningless if one does not consider the input types. For example, one can hit all the code with Array, but that does not test whether CuArray is compatible! Thus, it's always good to think of coverage not in terms of lines of code but in terms of type coverage. A good list of number types to think about are:

  • Float64
  • Float32
  • Complex
  • Dual
  • BigFloat

Array types to think about testing are:

When in doubt, a submodule should become a subpackage or separate package

Each package should focus on one core idea. If there's something separate enough to be a submodule, could it instead be a separate well-tested and documented package to be used by other packages? Most likely yes.

Globals should be avoided whenever possible

Global variables should be avoided whenever possible. When required, global variables should be constants and have an all uppercase name separated with underscores (e.g. MY_CONSTANT). They should be defined at the top of the file, immediately after imports and exports but before an __init__ function. If you truly want mutable global style behavior you may want to look into mutable containers.

Type-stable and type-grounded code is preferred wherever possible

Type-stable and type-grounded code helps the compiler create not only more optimized code, but also faster to compile code. Always keep containers well-typed, functions specializing on the appropriate arguments, and types concrete.

Closures should be avoided whenever possible

Closures can cause accidental type instabilities that are difficult to track down and debug; in the long run it saves time to always program defensively and avoid writing closures in the first place, even when a particular closure would not have been problematic. A similar argument applies to reading code with closures; if someone is looking for type instabilities, this is faster to do when code does not contain closures. See examples here.

Furthermore, if you want to update variables in an outer scope, do so explicitly with Refs or self defined structs.

Numerical functionality should use the appropriate generic numerical interfaces

While you can use A\b to do a linear solve inside a package, that does not mean that you should. This interface is only sufficient for performing factorizations, and so that limits the scaling choices, the types of A that can be supported, etc. Instead, linear solves within packages should use LinearSolve.jl. Similarly, nonlinear solves should use NonlinearSolve.jl. Optimization should use Optimization.jl. Etc. This allows the full generic choice to be given to the user without depending on every solver package (effectively recreating the generic interfaces within each package).

Functions should capture one underlying principle

Functions mean one thing. Every dispatch of + should be "the meaning of addition on these types". While in theory you could add dispatches to + that mean something different, that will fail in generic code for which + means addition. Thus, for generic code to work, code needs to adhere to one meaning for each function. Every dispatch should be an instantiation of that meaning.

Internal choices should be exposed as options whenever possible

Whenever possible, numerical values and choices within scripts should be exposed as options to the user. This promotes code reusability beyond the few cases the author may have expected.

Prefer code reuse over rewrites whenever possible

If a package has a function you need, use the package. Add a dependency if you need to. If the function is missing a feature, prefer to add that feature to said package and then add it as a dependency. If the dependency is potentially troublesome, for example because it has a high load time, prefer to spend time helping said package fix these issues and add the dependency. Only when it does not seem possible to make the package "good enough" should using the package be abandoned. If it is abandoned, consider building a new package for this functionality as you need it, and then make it a dependency.

Prefer to not shadow functions

In Julia, two functions can share the same name if they belong to different namespaces. For example, X.f and Y.f can be two different functions, with different dispatches, but the same name. This should be avoided whenever possible. Instead of creating MyPackage.sort, consider adding dispatches to Base.sort for your types if these new dispatches match the underlying principle of the function. If they don't, it would be preferable to use a different name. While using MyPackage.sort is not conflicting, it is going to be confusing for most people unfamiliar with your code, so MyPackage.special_sort would be more helpful to newcomers reading the code.

diff --git a/v0.14.0/developers/style-guide/index.html b/v0.14.0/developers/style-guide/index.html new file mode 100644 index 0000000..4c00232 --- /dev/null +++ b/v0.14.0/developers/style-guide/index.html @@ -0,0 +1,8 @@ + +Style Guide · CrystallographyBase.jl

Style Guide

This section describes the coding style rules that apply to our code and that we recommend you to use it also.

In some cases, our style guide diverges from Julia's official Style Guide (Please read it!). All such cases will be explicitly noted and justified.

Our style guide adopts many recommendations from the BlueStyle. Please read the BlueStyle before contributing to this package. If these guidelines are not followed, your pull requests may not be accepted.

Info

The style guide is always a work in progress, and not all CrystallographyBase code follows the rules. When modifying CrystallographyBase, please fix the style violations of the surrounding code (i.e., leave the code tidier than when you started). If large changes are needed, consider separating them into another pull request.

Formatting

Run JuliaFormatter

CrystallographyBase uses JuliaFormatter as an auto-formatting tool.

We use the options contained in .JuliaFormatter.toml.

To format your code, cd to the CrystallographyBase directory, then run:

julia> using Pkg
+
+julia> Pkg.add("JuliaFormatter")
+
+julia> using JuliaFormatter: format
+
+julia> format("docs"); format("src"); format("test")
Info

A continuous integration check verifies that all PRs made to CrystallographyBase have passed the formatter.

The following sections outline extra style guide points that are not fixed automatically by JuliaFormatter.

Use the Julia extension for Visual Studio Code

Please use Visual Studio Code with the Julia extension to edit, format, and test your code. For the time being, we do not recommend using editors other than Visual Studio Code to edit your code.

This extension already has JuliaFormatter integrated. So to format your code, follow the steps listed here.

diff --git a/v0.14.0/index.html b/v0.14.0/index.html new file mode 100644 index 0000000..97c6b3f --- /dev/null +++ b/v0.14.0/index.html @@ -0,0 +1,11 @@ + +Home · CrystallographyBase.jl

CrystallographyBase

Documentation for CrystallographyBase.

See the Index for the complete list of documented functions and types.

The code, which is hosted on GitHub, is tested using various continuous integration services for its validity.

This repository is created and maintained by @singularitti, and contributions are highly welcome.

Package features

  • Define crystal lattices and cells
  • Compute reciprocal lattices
  • Generate supercells and k-point grids
  • Enable math utilities for crystal properties

Installation

The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg mode and run:

pkg> add CrystallographyBase

Or, equivalently, via Pkg.jl:

julia> import Pkg; Pkg.add("CrystallographyBase")   Resolving package versions...
+   Installed CrystallographyBase ─ v0.14.0
+    Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml`
+  [93b1d1cd] ~ CrystallographyBase v0.14.0 `~/.julia/dev/CrystallographyBase` ⇒ v0.14.0
+    Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml`
+  [93b1d1cd] ~ CrystallographyBase v0.14.0 `~/.julia/dev/CrystallographyBase` ⇒ v0.14.0
+Precompiling project...
+CrystallographyBase
+  1 dependency successfully precompiled in 2 seconds. 26 already precompiled.
+  1 dependency precompiled but a different version is currently loaded. Restart julia to access the new version

Documentation

  • STABLEdocumentation of the most recently tagged version.
  • DEVdocumentation of the in-development version.

Project status

The package is developed for and tested against Julia v1.6 and above on Linux, macOS, and Windows.

Questions and contributions

You can post usage questions on our discussion page.

We welcome contributions, feature requests, and suggestions. If you encounter any problems, please open an issue. The Contributing page has a few guidelines that should be followed when opening pull requests and contributing code.

Manual outline

Library outline

Index

diff --git a/v0.14.0/lib/internals/lattices/index.html b/v0.14.0/lib/internals/lattices/index.html new file mode 100644 index 0000000..b0f38af --- /dev/null +++ b/v0.14.0/lib/internals/lattices/index.html @@ -0,0 +1,2 @@ + +Lattices · CrystallographyBase.jl
diff --git a/v0.14.0/lib/public/index.html b/v0.14.0/lib/public/index.html new file mode 100644 index 0000000..e44869e --- /dev/null +++ b/v0.14.0/lib/public/index.html @@ -0,0 +1,18 @@ + +Public API · CrystallographyBase.jl

Public API

Contents

Index

Public interface

Lattice and Cell

CrystallographyCore.LatticeType
Lattice(data::AbstractMatrix)

Construct a Lattice from a matrix.

Note

The basis vectors of the matrix are stored as columns.

Examples

julia> Lattice([
+           1.2 4.5 7.8
+           2.3 5.6 8.9
+           3.4 6.7 9.1
+       ])
+Lattice{Float64}
+ 1.2  4.5  7.8
+ 2.3  5.6  8.9
+ 3.4  6.7  9.1
source
CrystallographyBase.isrighthandedFunction
isrighthanded(lattice::Lattice)

Test whether the basis vectors are defined to be right-handed.

The basis vectors are right-handed if and only if

\[\mathbf{a} \cdot (\mathbf{b} \times \mathbf{c}) > 0.\]

source
CrystallographyBase.islefthandedFunction
islefthanded(lattice::Lattice)

Test whether the basis vectors are defined to be left-handed.

The basis vectors are left-handed if and only if

\[\mathbf{a} \cdot (\mathbf{b} \times \mathbf{c}) < 0.\]

source
CrystallographyCore.basisvectorsFunction
basisvectors(lattice::Lattice)

Get the three basis vectors from a lattice.

source
basisvectors(lattice::ReciprocalLattice)

Get the three basis vectors from a reciprocal lattice.

source
CrystallographyBase.latticesystemFunction
latticesystem(bravais::Bravais)

Get the lattice system of a Bravais lattice.

source
latticesystem(lattice::Lattice; angletol=1e-5, lengthtol=1e-5)

Get the lattice system of a Lattice.

source
CrystallographyCore.CellType
Cell(lattice, positions, atoms)

Create a new cell.

Argument lattice is a Lattice type. Fractional atomic positions positions are given by a vector of $N$ vectors with floating point values, where $N$ is the number of atoms. Argument atoms is a list of $N$ values, where the same kind of atoms need to be the same type.

source
CrystallographyBase.superFunction
super(lattice::Lattice, factors::AbstractMatrix{<:Integer})
+super(lattice::Lattice, factors::AbstractVector{<:Integer})
+super(lattice::Lattice, factor::Integer)

Create a supercell from lattice.

source
super(cell::Cell, factors::AbstractMatrix{<:Integer})
+super(cell::Cell, factors::AbstractVector{<:Integer})
+super(cell::Cell, factor::Integer)

Create a supercell from cell.

Note

Currently, only integral replications are supported.

source

Reciprocal space

Note that we take $2\pi$ as $1$, not the solid-state physics convention.

CrystallographyCore.ReciprocalLatticeType
ReciprocalLattice(data::AbstractMatrix)

Construct a ReciprocalLattice from a matrix.

Note

The basis vectors of the matrix are stored as columns.

Warning

Avoid using this constructor directly. Use reciprocal instead.

source
CrystallographyBase.MonkhorstPackGridType
MonkhorstPackGrid(mesh, is_shift)

Represent the Monkhorst–Pack grid.

Arguments

  • mesh: A length-three vector specifying the k-point grid ($nk_1 × nk_2 × nk_3$) as in Monkhorst–Pack grids.
  • is_shift: A length-three vector specifying whether the grid is displaced by half a grid step in the corresponding directions.
source

Metric tensor

CrystallographyBase.MetricTensorType
MetricTensor(𝐚::AbstractVector, 𝐛::AbstractVector, 𝐜::AbstractVector)

Generate a MetricTensor from the three basis vectors.

source
MetricTensor(lattice::Lattice)

Generate a MetricTensor from a Lattice.

source
MetricTensor(a, b, c, α, β, γ)

Generate a MetricTensor from the six cell parameters.

source
CrystallographyBase.distanceFunction
distance(𝐚::ReducedCoordinates, 𝐛::ReducedCoordinates, g::MetricTensor)

Get the distance between two atomic coordinates.

source

Transformations

Others

CrystallographyBase.cellvolumeFunction
cellvolume(a, b, c, α, β, γ)

Calculate the cell volume from 6 cell parameters.

source
cellvolume(l::Lattice)
+cellvolume(c::Cell)

Calculate the cell volume from a Lattice or a Cell.

source
cellvolume(g::MetricTensor)

Calculate the cell volume from a MetricTensor.

source
CrystallographyBase.crystaldensityFunction
crystaldensity(lattice::Lattice, atoms)
+crystaldensity(cell::Cell)

Calculate the density of a crystal structure.

Here, atoms is an iterable of atomic numbers, element names, symbols, or Mendeleev.Elements. You can extend the atomicmass method to work with custom types.

source
diff --git a/v0.14.0/man/definitions/index.html b/v0.14.0/man/definitions/index.html new file mode 100644 index 0000000..5864e9d --- /dev/null +++ b/v0.14.0/man/definitions/index.html @@ -0,0 +1,66 @@ + +Definitions and conventions · CrystallographyBase.jl

Definitions and conventions

Basis vectors

In this package, basis vectors are represented by three-column vectors:

\[\mathbf{a} = \begin{bmatrix} + a_x \\ + a_y \\ + a_z +\end{bmatrix}, +\quad +\mathbf{b} = \begin{bmatrix} + b_x \\ + b_y \\ + b_z +\end{bmatrix}, +\quad +\mathbf{c} = \begin{bmatrix} + c_x \\ + c_y \\ + c_z +\end{bmatrix},\]

in Cartesian coordinates. Depending on the situation, $\begin{bmatrix} \mathbf{a}_1 & \mathbf{a}_2 & \mathbf{a}_3 \end{bmatrix}$ is used instead of $\begin{bmatrix} \mathbf{a} & \mathbf{b} & \mathbf{c} \end{bmatrix}$.

Therefore, a lattice is represented as

\[\mathrm{A} = +\begin{bmatrix} \mathbf{a} & \mathbf{b} & \mathbf{c} \end{bmatrix} = +\begin{bmatrix} + a_x & b_x & c_x \\ + a_y & b_y & c_y \\ + a_z & b_z & c_z +\end{bmatrix}.\]

A reciprocal lattice is its inverse, represented as three row vectors:

\[\mathrm{B} = +\mathrm{A}^{-1} = +\begin{bmatrix} + \mathbf{b}_1 \\ + \mathbf{b}_2 \\ + \mathbf{b}_3 +\end{bmatrix},\]

so that

\[\mathrm{A} \mathrm{B} = \mathrm{B} \mathrm{A} = \mathrm{I},\]

where $\mathrm{I}$ is the $3 \times 3$ identity matrix.

Crystal coordinates

Coordinates of an atomic point $\mathbf{x}$ are represented as three fractional values relative to basis vectors as follows,

\[\mathbf{x} = \begin{bmatrix} + x_1 \\ + x_2 \\ + x_3 +\end{bmatrix},\]

where $0 \le x_i < 1$. A position vector $\mathbf{r}$ in Cartesian coordinates is obtained by

\[\mathbf{r} = \mathrm{A} \mathbf{x} = \begin{bmatrix} \mathbf{a}_1 & \mathbf{a}_2 & \mathbf{a}_3 \end{bmatrix} \mathbf{x},\]

or

\[\mathbf{r} = \sum_i x_i \mathbf{a}_i.\]

Transformation to the primitive cell

In the standardized unit cells, there are five different centring types available, base centrings of A and C, rhombohedral (R), body-centred (I), and face-centred (F). The transformation is applied to the standardized unit cell by

\[\begin{bmatrix} \mathbf{a}_p & \mathbf{b}_p & \mathbf{c}_p \end{bmatrix} = +\begin{bmatrix} \mathbf{a}_s & \mathbf{b}_s & \mathbf{c}_s \end{bmatrix} +\mathrm{P}\]

where $\mathbf{a}_p$, $\mathbf{b}_p$, and $\mathbf{c}_p$ are the basis vectors of the primitive cell and $\mathrm{P}$ is the transformation matrix from the standardized unit cell to the primitive cell. Matrices $\mathrm{P}$ for different centring types are given as follows:

\[\mathrm{P}_\text{A} = \begin{bmatrix} + 1 & 0 & 0 \\ + 0 & \dfrac{1}{2} & \dfrac{-1}{2} \\ + 0 & \dfrac{1}{2} & \dfrac{1}{2} +\end{bmatrix}, +\quad +\mathrm{P}_\text{C} = \begin{bmatrix} + \dfrac{1}{2} & \dfrac{1}{2} & 0 \\ + \dfrac{-1}{2} & \dfrac{1}{2} & 0 \\ + 0 & 0 & 1 +\end{bmatrix}, +\quad +\mathrm{P}_\text{R} = \begin{bmatrix} + \dfrac{2}{3} & \dfrac{-1}{3} & \dfrac{-1}{3} \\ + \dfrac{1}{3} & \dfrac{1}{3} & \dfrac{\bar{2}}{3} \\ + \dfrac{1}{3} & \dfrac{1}{3} & \dfrac{1}{3} +\end{bmatrix}, +\quad +\mathrm{P}_\text{I} = \begin{bmatrix} + \dfrac{-1}{2} & \dfrac{1}{2} & \dfrac{1}{2} \\ + \dfrac{1}{2} & \dfrac{-1}{2} & \dfrac{1}{2} \\ + \dfrac{1}{2} & \dfrac{1}{2} & \dfrac{-1}{2} +\end{bmatrix}, +\quad +\mathrm{P}_\text{F} = \begin{bmatrix} + 0 & \dfrac{1}{2} & \dfrac{1}{2} \\ + \dfrac{1}{2} & 0 & \dfrac{1}{2} \\ + \dfrac{1}{2} & \dfrac{1}{2} & 0 +\end{bmatrix}.\]

The choice of transformation matrix depends on the purpose.

For rhombohedral lattice systems with the H setting (hexagonal lattice), $\mathrm{P}_\text{R}$ is applied to obtain primitive basis vectors. However, with the R setting (rhombohedral lattice), no transformation matrix is used because it is already a primitive cell.

Supercell generation

The basis vectors of unit cell $\begin{bmatrix} \mathbf{a}_1 & \mathbf{a}_2 & \mathbf{a}_3 \end{bmatrix}$ can be transformed to basis vectors of supercell $\begin{bmatrix} \mathbf{a}'_1 & \mathbf{a}'_2 & \mathbf{a}'_3 \end{bmatrix}$ by linear transformation

\[\begin{bmatrix} \mathbf{a}'_1 & \mathbf{a}'_2 & \mathbf{a}'_3 \end{bmatrix} = +\begin{bmatrix} \mathbf{a}_1 & \mathbf{a}_2 & \mathbf{a}_3 \end{bmatrix} +\mathrm{P},\]

just as in primitive cell transformations.

Usually, all elements $P_{ij}$ should be integers satisfying $i \ne 0$ so that $\det(\mathrm{P}) \ge 1$. When $\det(\mathrm{P}) = 1$, the transformation preserves volume. However, sometimes we could have $\det(\mathrm{P}) < 0$ if the transformation changes the handedness of the lattice. See this post for more information.

As stated above, a new (super)cell is produced by replication of the initial one over cell vectors $\mathbf{a}$, $\mathbf{b}$, and $\mathbf{c}$. The new cell will have a size of $l \mathbf{a} \times m \mathbf{b} \times n \mathbf{c}$. Each crystallographic site in the initial cell with Cartesian coordinates $\mathbf{r}$ will have a total of $l m n$ images in the supercell with Cartesian coordinates

\[\mathbf{r}^{i, j, k} = \mathbf{r} + i \mathbf{a} + j \mathbf{b} + k \mathbf{c},\]

where $i = 0, 1, \ldots, l - 1$, $m = 0, 1, \ldots, m - 1$, and $k = 0, 1, \ldots, n - 1$ (See this paper).

It is important to keep in mind that this supercell expansion approach is a special case: the simplest one. It does not allow, for example, transformations of a primitive cell into a conventional (super)cell or the opposite. A more general approach exists, which creates supercell vectors on the basis of linear combinations of the initial cell vectors, a desirable improvement that will be considered for a future version of the code.

diff --git a/v0.14.0/man/examples/index.html b/v0.14.0/man/examples/index.html new file mode 100644 index 0000000..e752773 --- /dev/null +++ b/v0.14.0/man/examples/index.html @@ -0,0 +1,151 @@ + +Examples · CrystallographyBase.jl

Examples

Creating a Cell

To create a Cell, we first need to create a Lattice. There are multiple ways of doing it. For example, if we know the six lattice constants, we can do

julia> using CrystallographyBase, Unitful, UnitfulAtomic
julia> lattice₁ = Lattice(4u"nm", 180u"bohr", 3u"angstrom", 90, 90, 90)Lattice{Unitful.Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}} + 4.0e-9 m 0.0 m 0.0 m + 0.0 m 9.525189796254e-9 m 0.0 m + 0.0 m 0.0 m 3.0e-10 m

Or, equivalently,

julia> lattice₁ == Lattice([
+           4u"nm" 0u"m" 0.0u"cm"
+           0u"cm" 180.0u"bohr" 0u"m"
+           0u"bohr" 0u"nm" (3//1)*u"angstrom"
+       ])true

Then we can add atoms and their positions (in crystal coordinates):

julia> lattice₂ = [
+           -3.0179389205999998 -3.0179389205999998 0.0000000000000000
+           -5.2272235447000002 5.2272235447000002 0.0000000000000000
+           0.0000000000000000 0.0000000000000000 -9.7736219469000005
+       ]3×3 Matrix{Float64}:
+ -3.01794  -3.01794   0.0
+ -5.22722   5.22722   0.0
+  0.0       0.0      -9.77362
julia> positions = [[2 / 3, 1 / 3, 1 / 4], [1 / 3, 2 / 3, 3 / 4]]2-element Vector{Vector{Float64}}: + [0.6666666666666666, 0.3333333333333333, 0.25] + [0.3333333333333333, 0.6666666666666666, 0.75]
julia> atoms = [1, 1]2-element Vector{Int64}: + 1 + 1
julia> cell = Cell(lattice₂, positions, atoms)Cell{Float64, Float64, Int64} + lattice: + -3.0179389206 -3.0179389206 0.0 + -5.2272235447 5.2272235447 0.0 + 0.0 0.0 -9.7736219469 + 2 atomic positions: + 0.6666666666666666 0.3333333333333333 0.25 + 0.3333333333333333 0.6666666666666666 0.75 + 2 atoms: + 1 1

Reciprocal space

To get the reciprocal lattice, we run reciprocal:

julia> reciprocal(lattice₁)ReciprocalLattice{Unitful.Quantity{Float64, 𝐋^-1, Unitful.FreeUnits{(m^-1,), 𝐋^-1, nothing}}}(Unitful.Quantity{Float64, 𝐋^-1, Unitful.FreeUnits{(m^-1,), 𝐋^-1, nothing}}[2.4999999999999997e8 m^-1 0.0 m^-1 0.0 m^-1; 0.0 m^-1 1.0498478470143168e8 m^-1 0.0 m^-1; 0.0 m^-1 0.0 m^-1 3.333333333333333e9 m^-1])
Note

Never use ReciprocalLattice directly unless you know what you are doing!

Supercell generation

We can specify the replication factors in each direction in the following ways:

julia> super(lattice₁, [2, 3, 4])Lattice{Unitful.Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
+ 8.0e-9 m  0.0 m  0.0 m
+ 0.0 m  2.8575569388762e-8 m  0.0 m
+ 0.0 m  0.0 m  1.2e-9 m
julia> super(lattice₁, 3)Lattice{Unitful.Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}} + 1.2000000000000002e-8 m 0.0 m 0.0 m + 0.0 m 2.8575569388762e-8 m 0.0 m + 0.0 m 0.0 m 9.0e-10 m
julia> super(cell, [2, 3, 4])Cell{Float64, Float64, Int64} + lattice: + -6.0358778412 -9.0538167618 0.0 + -10.4544470894 15.681670634100001 0.0 + 0.0 0.0 -39.0944877876 + 48 atomic positions: + 0.3333333333333333 0.1111111111111111 0.0625 + 0.8333333333333333 0.1111111111111111 0.0625 + 0.3333333333333333 0.4444444444444444 0.0625 + 0.8333333333333333 0.4444444444444444 0.0625 + 0.3333333333333333 0.7777777777777778 0.0625 + 0.8333333333333333 0.7777777777777778 0.0625 + 0.3333333333333333 0.1111111111111111 0.3125 + 0.8333333333333333 0.1111111111111111 0.3125 + 0.3333333333333333 0.4444444444444444 0.3125 + 0.8333333333333333 0.4444444444444444 0.3125 + 0.3333333333333333 0.7777777777777778 0.3125 + 0.8333333333333333 0.7777777777777778 0.3125 + 0.3333333333333333 0.1111111111111111 0.5625 + 0.8333333333333333 0.1111111111111111 0.5625 + 0.3333333333333333 0.4444444444444444 0.5625 + 0.8333333333333333 0.4444444444444444 0.5625 + 0.3333333333333333 0.7777777777777778 0.5625 + 0.8333333333333333 0.7777777777777778 0.5625 + 0.3333333333333333 0.1111111111111111 0.8125 + 0.8333333333333333 0.1111111111111111 0.8125 + 0.3333333333333333 0.4444444444444444 0.8125 + 0.8333333333333333 0.4444444444444444 0.8125 + 0.3333333333333333 0.7777777777777778 0.8125 + 0.8333333333333333 0.7777777777777778 0.8125 + 0.16666666666666666 0.2222222222222222 0.1875 + 0.6666666666666666 0.2222222222222222 0.1875 + 0.16666666666666666 0.5555555555555555 0.1875 + 0.6666666666666666 0.5555555555555555 0.1875 + 0.16666666666666666 0.8888888888888888 0.1875 + 0.6666666666666666 0.8888888888888888 0.1875 + 0.16666666666666666 0.2222222222222222 0.4375 + 0.6666666666666666 0.2222222222222222 0.4375 + 0.16666666666666666 0.5555555555555555 0.4375 + 0.6666666666666666 0.5555555555555555 0.4375 + 0.16666666666666666 0.8888888888888888 0.4375 + 0.6666666666666666 0.8888888888888888 0.4375 + 0.16666666666666666 0.2222222222222222 0.6875 + 0.6666666666666666 0.2222222222222222 0.6875 + 0.16666666666666666 0.5555555555555555 0.6875 + 0.6666666666666666 0.5555555555555555 0.6875 + 0.16666666666666666 0.8888888888888888 0.6875 + 0.6666666666666666 0.8888888888888888 0.6875 + 0.16666666666666666 0.2222222222222222 0.9375 + 0.6666666666666666 0.2222222222222222 0.9375 + 0.16666666666666666 0.5555555555555555 0.9375 + 0.6666666666666666 0.5555555555555555 0.9375 + 0.16666666666666666 0.8888888888888888 0.9375 + 0.6666666666666666 0.8888888888888888 0.9375 + 48 atoms: + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
julia> super(cell, 3)Cell{Float64, Float64, Int64} + lattice: + -9.0538167618 -9.0538167618 0.0 + -15.681670634100001 15.681670634100001 0.0 + 0.0 0.0 -29.3208658407 + 54 atomic positions: + 0.2222222222222222 0.1111111111111111 0.08333333333333333 + 0.5555555555555555 0.1111111111111111 0.08333333333333333 + 0.8888888888888888 0.1111111111111111 0.08333333333333333 + 0.2222222222222222 0.4444444444444444 0.08333333333333333 + 0.5555555555555555 0.4444444444444444 0.08333333333333333 + 0.8888888888888888 0.4444444444444444 0.08333333333333333 + 0.2222222222222222 0.7777777777777778 0.08333333333333333 + 0.5555555555555555 0.7777777777777778 0.08333333333333333 + 0.8888888888888888 0.7777777777777778 0.08333333333333333 + 0.2222222222222222 0.1111111111111111 0.4166666666666667 + 0.5555555555555555 0.1111111111111111 0.4166666666666667 + 0.8888888888888888 0.1111111111111111 0.4166666666666667 + 0.2222222222222222 0.4444444444444444 0.4166666666666667 + 0.5555555555555555 0.4444444444444444 0.4166666666666667 + 0.8888888888888888 0.4444444444444444 0.4166666666666667 + 0.2222222222222222 0.7777777777777778 0.4166666666666667 + 0.5555555555555555 0.7777777777777778 0.4166666666666667 + 0.8888888888888888 0.7777777777777778 0.4166666666666667 + 0.2222222222222222 0.1111111111111111 0.75 + 0.5555555555555555 0.1111111111111111 0.75 + 0.8888888888888888 0.1111111111111111 0.75 + 0.2222222222222222 0.4444444444444444 0.75 + 0.5555555555555555 0.4444444444444444 0.75 + 0.8888888888888888 0.4444444444444444 0.75 + 0.2222222222222222 0.7777777777777778 0.75 + 0.5555555555555555 0.7777777777777778 0.75 + 0.8888888888888888 0.7777777777777778 0.75 + 0.1111111111111111 0.2222222222222222 0.25 + 0.4444444444444444 0.2222222222222222 0.25 + 0.7777777777777778 0.2222222222222222 0.25 + 0.1111111111111111 0.5555555555555555 0.25 + 0.4444444444444444 0.5555555555555555 0.25 + 0.7777777777777778 0.5555555555555555 0.25 + 0.1111111111111111 0.8888888888888888 0.25 + 0.4444444444444444 0.8888888888888888 0.25 + 0.7777777777777778 0.8888888888888888 0.25 + 0.1111111111111111 0.2222222222222222 0.5833333333333334 + 0.4444444444444444 0.2222222222222222 0.5833333333333334 + 0.7777777777777778 0.2222222222222222 0.5833333333333334 + 0.1111111111111111 0.5555555555555555 0.5833333333333334 + 0.4444444444444444 0.5555555555555555 0.5833333333333334 + 0.7777777777777778 0.5555555555555555 0.5833333333333334 + 0.1111111111111111 0.8888888888888888 0.5833333333333334 + 0.4444444444444444 0.8888888888888888 0.5833333333333334 + 0.7777777777777778 0.8888888888888888 0.5833333333333334 + 0.1111111111111111 0.2222222222222222 0.9166666666666666 + 0.4444444444444444 0.2222222222222222 0.9166666666666666 + 0.7777777777777778 0.2222222222222222 0.9166666666666666 + 0.1111111111111111 0.5555555555555555 0.9166666666666666 + 0.4444444444444444 0.5555555555555555 0.9166666666666666 + 0.7777777777777778 0.5555555555555555 0.9166666666666666 + 0.1111111111111111 0.8888888888888888 0.9166666666666666 + 0.4444444444444444 0.8888888888888888 0.9166666666666666 + 0.7777777777777778 0.8888888888888888 0.9166666666666666 + 54 atoms: + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

If only one integer is provided, it will be used in all three spatial directions.

diff --git a/v0.14.0/man/installation/index.html b/v0.14.0/man/installation/index.html new file mode 100644 index 0000000..825a636 --- /dev/null +++ b/v0.14.0/man/installation/index.html @@ -0,0 +1,27 @@ + +Installation Guide · CrystallographyBase.jl

Installation Guide

Here are the installation instructions for package CrystallographyBase. If you have trouble installing it, please refer to our Troubleshooting page for more information.

Install Julia

First, you should install Julia. We recommend downloading it from its official website. Please follow the detailed instructions on its website if you have to build Julia from source. Some computing centers provide preinstalled Julia. Please contact your administrator for more information in that case. Here's some additional information on how to set up Julia on HPC clusters.

If you have Homebrew installed, open the Terminal app and type

brew install julia

to install it as a formula.

If you are also using macOS and want to install it as a prebuilt binary app, type

brew install --cask julia

instead.

If you want to install multiple Julia versions in the same operating system, a recommended way is to use a version manager such as Juliaup. First, install Juliaup. Then, run

juliaup add release
+juliaup default release

to configure the julia command to start the latest stable version of Julia (this is also the default value).

Here is a short video introduction to Juliaup made by its authors.

Which version should I pick?

You can install the current stable release or the long-term support (LTS) release.

  • The current stable release is the latest release of Julia. It has access to newer features, and is likely faster.
  • The long-term support release is an older version of Julia that has continued to receive bug and security fixes. However, it may not have the latest features or performance improvements.

For most users, you should install the current stable release, and whenever Julia releases a new version of the current stable release, you should update your version of Julia. Note that any code you write on one version of the current stable release will continue to work on all subsequent releases.

For users in restricted software environments (e.g., your enterprise IT controls what software you can install), you may be better off installing the long-term support release because you will not have to update Julia as frequently.

Versions above v1.3, especially the latest stable ones, are strongly recommended. This package is highly unlikely to work on v1.0 and earlier versions. Since the Julia team has set v1.6 as the LTS release, we will gradually drop support for versions below v1.6.

Julia and Julia packages support multiple operating systems and CPU architectures; check this table to see if it can be installed on your machine. For Mac computers with M-series processors, this package and its dependencies may not work. Please install the Intel-compatible version of Julia (for macOS x86-64) if any platform-related error occurs.

Install the package

Now I am using macOS as a standard platform to explain the following steps:

  1. Open the Terminal app, and type julia to start an interactive session (known as the REPL).

  2. Run the following commands and wait for them to finish:

    julia> using Pkg
    +
    +julia> Pkg.update()
    +
    +julia> Pkg.add("CrystallographyBase")
  3. Run

    julia> using CrystallographyBase

    and have fun!

  4. Please keep the Julia session active while using it. Restarting the session may take some time.

If you want to install the latest in-development (probably buggy) version of CrystallographyBase, type

julia> using Pkg
julia> Pkg.update() Updating registry at `~/.julia/registries/General.toml` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml`
julia> pkg"add https://github.com/MineralsCloud/CrystallographyBase.jl"┌ Warning: The Pkg REPL mode is intended for interactive use only, and should not be used from scripts. It is recommended to use the functional API instead. +@ Pkg.REPLMode /opt/hostedtoolcache/julia/1.9.3/x64/share/julia/stdlib/v1.9/Pkg/src/REPLMode/REPLMode.jl:382 + Cloning git-repo `https://github.com/MineralsCloud/CrystallographyBase.jl` + Updating git-repo `https://github.com/MineralsCloud/CrystallographyBase.jl` + Resolving package versions... + Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml` + [93b1d1cd] ~ CrystallographyBase v0.14.0 ⇒ v0.14.0 `https://github.com/MineralsCloud/CrystallographyBase.jl#main` + Updating `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml` + [93b1d1cd] ~ CrystallographyBase v0.14.0 ⇒ v0.14.0 `https://github.com/MineralsCloud/CrystallographyBase.jl#main`

in the second step above.

Update the package

Please watch our GitHub repository for new releases. Once we release a new version, you can update CrystallographyBase by typing

julia> using Pkg
julia> Pkg.update("CrystallographyBase") Updating registry at `~/.julia/registries/General.toml` + Updating git-repo `https://github.com/MineralsCloud/CrystallographyBase.jl` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Project.toml` + No Changes to `~/work/CrystallographyBase.jl/CrystallographyBase.jl/docs/Manifest.toml`
julia> Pkg.gc() Active manifest files: 3 found + Active artifact files: 0 found + Active scratchspaces: 0 found + Deleted no artifacts, repos, packages or scratchspaces

in the Julia REPL.

Uninstall and then reinstall the package

Sometimes errors may occur if the package is not properly installed. In this case, you may want to uninstall and reinstall the package. Here is how to do that:

  1. To uninstall, in a Julia session, run

    julia> using Pkg
    +
    +julia> Pkg.rm("CrystallographyBase")
    +
    +julia> Pkg.gc()
  2. Press Ctrl+D to quit the current session. Start a new Julia session and reinstall CrystallographyBase.

diff --git a/v0.14.0/man/troubleshooting/index.html b/v0.14.0/man/troubleshooting/index.html new file mode 100644 index 0000000..68db891 --- /dev/null +++ b/v0.14.0/man/troubleshooting/index.html @@ -0,0 +1,2 @@ + +Troubleshooting · CrystallographyBase.jl

Troubleshooting

This page collects some possible errors you may encounter along with tips on how to fix them. If you have some questions about how to use this code, you are welcome to discuss with us.

If you have additional tips, please either report an issue or submit a pull request with suggestions.

Cannot find the Julia executable

Make sure you have Julia installed in your environment. Please download the latest stable version for your platform. If you are using a *nix system, the recommended way is to use Juliaup. If you do not want to install Juliaup or you are using other platforms that Julia supports, download the corresponding binaries. Then, create a symbolic link to the Julia executable. If the path is not in your $PATH environment variable, export it to your $PATH.

Some clusters, like Comet, or Expanse, already have Julia installed as a module, you may just module load julia to use it. If not, either install by yourself or contact your administrator.

See Installation Guide for more information.

Julia starts slow

First, we recommend you download the latest version of Julia. Usually, the newest version has the best performance.

If you need to use Julia for a simple, one-time task, you can start the Julia REPL with

julia --compile=min

to minimize compilation or

julia --optimize=0

to minimize optimizations, or just use both. Or you could make a system image and run with

julia --sysimage custom-image.so

See Fredrik Ekre's talk for details.

diff --git a/v0.14.0/search_index.js b/v0.14.0/search_index.js new file mode 100644 index 0000000..9a988da --- /dev/null +++ b/v0.14.0/search_index.js @@ -0,0 +1,3 @@ +var documenterSearchIndex = {"docs": +[{"location":"man/troubleshooting/#Troubleshooting","page":"Troubleshooting","title":"Troubleshooting","text":"","category":"section"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"Pages = [\"troubleshooting.md\"]\nDepth = 2","category":"page"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"This page collects some possible errors you may encounter along with tips on how to fix them. 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If the path is not in your $PATH environment variable, export it to your $PATH.","category":"page"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"Some clusters, like Comet, or Expanse, already have Julia installed as a module, you may just module load julia to use it. If not, either install by yourself or contact your administrator.","category":"page"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"See Installation Guide for more information.","category":"page"},{"location":"man/troubleshooting/#Julia-starts-slow","page":"Troubleshooting","title":"Julia starts slow","text":"","category":"section"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"First, we recommend you download the latest version of Julia. 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Or you could make a system image and run with","category":"page"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"julia --sysimage custom-image.so","category":"page"},{"location":"man/troubleshooting/","page":"Troubleshooting","title":"Troubleshooting","text":"See Fredrik Ekre's talk for details.","category":"page"},{"location":"lib/internals/lattices/#Lattices","page":"Lattices","title":"Lattices","text":"","category":"section"},{"location":"lib/internals/lattices/","page":"Lattices","title":"Lattices","text":"CrystallographyCore.AbstractLattice","category":"page"},{"location":"lib/internals/lattices/#CrystallographyCore.AbstractLattice","page":"Lattices","title":"CrystallographyCore.AbstractLattice","text":"AbstractLattice{T}\n\nRepresent the real lattices and the reciprocal lattices.\n\n\n\n\n\n","category":"type"},{"location":"man/definitions/#Definitions-and-conventions","page":"Definitions and conventions","title":"Definitions and conventions","text":"","category":"section"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"Pages = [\"definitions.md\"]\nDepth = 2","category":"page"},{"location":"man/definitions/#Basis-vectors","page":"Definitions and conventions","title":"Basis vectors","text":"","category":"section"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"In this package, basis vectors are represented by three-column vectors:","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathbfa = beginbmatrix\n a_x \n a_y \n a_z\nendbmatrix\nquad\nmathbfb = beginbmatrix\n b_x \n b_y \n b_z\nendbmatrix\nquad\nmathbfc = beginbmatrix\n c_x \n c_y \n c_z\nendbmatrix","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"in Cartesian coordinates. Depending on the situation, beginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix is used instead of beginbmatrix mathbfa mathbfb mathbfc endbmatrix.","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"Therefore, a lattice is represented as","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathrmA =\nbeginbmatrix mathbfa mathbfb mathbfc endbmatrix =\nbeginbmatrix\n a_x b_x c_x \n a_y b_y c_y \n a_z b_z c_z\nendbmatrix","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"A reciprocal lattice is its inverse, represented as three row vectors:","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathrmB =\nmathrmA^-1 =\nbeginbmatrix\n mathbfb_1 \n mathbfb_2 \n mathbfb_3\nendbmatrix","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"so that","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathrmA mathrmB = mathrmB mathrmA = mathrmI","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"where mathrmI is the 3 times 3 identity matrix.","category":"page"},{"location":"man/definitions/#Crystal-coordinates","page":"Definitions and conventions","title":"Crystal coordinates","text":"","category":"section"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"Coordinates of an atomic point mathbfx are represented as three fractional values relative to basis vectors as follows,","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathbfx = beginbmatrix\n x_1 \n x_2 \n x_3\nendbmatrix","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"where 0 le x_i 1. A position vector mathbfr in Cartesian coordinates is obtained by","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathbfr = mathrmA mathbfx = beginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix mathbfx","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"or","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathbfr = sum_i x_i mathbfa_i","category":"page"},{"location":"man/definitions/#primitive","page":"Definitions and conventions","title":"Transformation to the primitive cell","text":"","category":"section"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"In the standardized unit cells, there are five different centring types available, base centrings of A and C, rhombohedral (R), body-centred (I), and face-centred (F). The transformation is applied to the standardized unit cell by","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"beginbmatrix mathbfa_p mathbfb_p mathbfc_p endbmatrix =\nbeginbmatrix mathbfa_s mathbfb_s mathbfc_s endbmatrix\nmathrmP","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"where mathbfa_p, mathbfb_p, and mathbfc_p are the basis vectors of the primitive cell and mathrmP is the transformation matrix from the standardized unit cell to the primitive cell. Matrices mathrmP for different centring types are given as follows:","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathrmP_textA = beginbmatrix\n 1 0 0 \n 0 dfrac12 dfrac-12 \n 0 dfrac12 dfrac12\nendbmatrix\nquad\nmathrmP_textC = beginbmatrix\n dfrac12 dfrac12 0 \n dfrac-12 dfrac12 0 \n 0 0 1\nendbmatrix\nquad\nmathrmP_textR = beginbmatrix\n dfrac23 dfrac-13 dfrac-13 \n dfrac13 dfrac13 dfracbar23 \n dfrac13 dfrac13 dfrac13\nendbmatrix\nquad\nmathrmP_textI = beginbmatrix\n dfrac-12 dfrac12 dfrac12 \n dfrac12 dfrac-12 dfrac12 \n dfrac12 dfrac12 dfrac-12\nendbmatrix\nquad\nmathrmP_textF = beginbmatrix\n 0 dfrac12 dfrac12 \n dfrac12 0 dfrac12 \n dfrac12 dfrac12 0\nendbmatrix","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"The choice of transformation matrix depends on the purpose.","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"For rhombohedral lattice systems with the H setting (hexagonal lattice), mathrmP_textR is applied to obtain primitive basis vectors. However, with the R setting (rhombohedral lattice), no transformation matrix is used because it is already a primitive cell.","category":"page"},{"location":"man/definitions/#Supercell-generation","page":"Definitions and conventions","title":"Supercell generation","text":"","category":"section"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"The basis vectors of unit cell beginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix can be transformed to basis vectors of supercell beginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix by linear transformation","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"beginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix =\nbeginbmatrix mathbfa_1 mathbfa_2 mathbfa_3 endbmatrix\nmathrmP","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"just as in primitive cell transformations.","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"Usually, all elements P_ij should be integers satisfying i ne 0 so that det(mathrmP) ge 1. When det(mathrmP) = 1, the transformation preserves volume. However, sometimes we could have det(mathrmP) 0 if the transformation changes the handedness of the lattice. See this post for more information.","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"As stated above, a new (super)cell is produced by replication of the initial one over cell vectors mathbfa, mathbfb, and mathbfc. The new cell will have a size of l mathbfa times m mathbfb times n mathbfc. Each crystallographic site in the initial cell with Cartesian coordinates mathbfr will have a total of l m n images in the supercell with Cartesian coordinates","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"mathbfr^i j k = mathbfr + i mathbfa + j mathbfb + k mathbfc","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"where i = 0 1 ldots l - 1, m = 0 1 ldots m - 1, and k = 0 1 ldots n - 1 (See this paper).","category":"page"},{"location":"man/definitions/","page":"Definitions and conventions","title":"Definitions and conventions","text":"It is important to keep in mind that this supercell expansion approach is a special case: the simplest one. It does not allow, for example, transformations of a primitive cell into a conventional (super)cell or the opposite. A more general approach exists, which creates supercell vectors on the basis of linear combinations of the initial cell vectors, a desirable improvement that will be considered for a future version of the code.","category":"page"},{"location":"developers/contributing/#Contributing","page":"Contributing","title":"Contributing","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Pages = [\"contributing.md\"]\nDepth = 2","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Welcome! This document explains some ways you can contribute to CrystallographyBase.","category":"page"},{"location":"developers/contributing/#Code-of-conduct","page":"Contributing","title":"Code of conduct","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"This project and everyone participating in it is governed by the Contributor Covenant Code of Conduct. By participating, you are expected to uphold this code.","category":"page"},{"location":"developers/contributing/#Join-the-community-forum","page":"Contributing","title":"Join the community forum","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"First up, join the community forum.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"The forum is a good place to ask questions about how to use CrystallographyBase. You can also use the forum to discuss possible feature requests and bugs before raising a GitHub issue (more on this below).","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Aside from asking questions, the easiest way you can contribute to CrystallographyBase is to help answer questions on the forum!","category":"page"},{"location":"developers/contributing/#Improve-the-documentation","page":"Contributing","title":"Improve the documentation","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Chances are, if you asked (or answered) a question on the community forum, then it is a sign that the documentation could be improved. Moreover, since it is your question, you are probably the best-placed person to improve it!","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"The docs are written in Markdown and are built using Documenter.jl. You can find the source of all the docs here.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"If your change is small (like fixing typos or one or two sentence corrections), the easiest way to do this is via GitHub's online editor. (GitHub has help on how to do this.)","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"If your change is larger or touches multiple files, you will need to make the change locally and then use Git to submit a pull request. (See Contribute code to CrystallographyBase below for more on this.)","category":"page"},{"location":"developers/contributing/#File-a-bug-report","page":"Contributing","title":"File a bug report","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Another way to contribute to CrystallographyBase is to file bug reports.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Make sure you read the info in the box where you write the body of the issue before posting. You can also find a copy of that info here.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"tip: Tip\nIf you're unsure whether you have a real bug, post on the community forum first. Someone will either help you fix the problem or let you know the most appropriate place to open a bug report.","category":"page"},{"location":"developers/contributing/#Contribute-code-to-CrystallographyBase","page":"Contributing","title":"Contribute code to CrystallographyBase","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Finally, you can also contribute code to CrystallographyBase!","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"warning: Warning\nIf you do not have experience with Git, GitHub, and Julia development, the first steps can be a little daunting. However, there are lots of tutorials available online, including:GitHub\nGit and GitHub\nGit\nJulia package development","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Once you are familiar with Git and GitHub, the workflow for contributing code to CrystallographyBase is similar to the following:","category":"page"},{"location":"developers/contributing/#Step-1:-decide-what-to-work-on","page":"Contributing","title":"Step 1: decide what to work on","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"The first step is to find an open issue (or open a new one) for the problem you want to solve. Then, before spending too much time on it, discuss what you are planning to do in the issue to see if other contributors are fine with your proposed changes. Getting feedback early can improve code quality and avoid time spent writing code that does not get merged into CrystallographyBase.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"tip: Tip\nAt this point, remember to be patient and polite; you may get a lot of comments on your issue! However, do not be afraid! Comments mean that people are willing to help you improve the code that you are contributing to CrystallographyBase.","category":"page"},{"location":"developers/contributing/#Step-2:-fork-CrystallographyBase","page":"Contributing","title":"Step 2: fork CrystallographyBase","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Go to https://github.com/MineralsCloud/CrystallographyBase.jl and click the \"Fork\" button in the top-right corner. This will create a copy of CrystallographyBase under your GitHub account.","category":"page"},{"location":"developers/contributing/#Step-3:-install-CrystallographyBase-locally","page":"Contributing","title":"Step 3: install CrystallographyBase locally","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Similar to Installation Guide, open the Julia REPL and run:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"using Pkg\nPkg.update()\nPkg.develop(\"CrystallographyBase\")","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Then the package will be cloned to your local machine. On *nix systems, the default path is ~/.julia/dev/CrystallographyBase unless you modify the JULIA_DEPOT_PATH environment variable. If you're on Windows, this will be C:\\\\Users\\\\\\\\.julia\\\\dev\\\\CrystallographyBase. In the following text, we will call it PKGROOT.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Go to PKGROOT, start a new Julia session, and run","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"using Pkg\nPkg.instantiate()","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"to instantiate the project.","category":"page"},{"location":"developers/contributing/#Step-4:-checkout-a-new-branch","page":"Contributing","title":"Step 4: checkout a new branch","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"note: Note\nIn the following, replace any instance of GITHUB_ACCOUNT with your GitHub username.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"The next step is to check out a development branch. In a terminal (or command prompt on Windows), run:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"cd ~/.julia/dev/CrystallographyBase\n\ngit remote add GITHUB_ACCOUNT https://github.com/GITHUB_ACCOUNT/CrystallographyBase.jl.git\n\ngit checkout main\n\ngit pull\n\ngit checkout -b my_new_branch","category":"page"},{"location":"developers/contributing/#Step-5:-make-changes","page":"Contributing","title":"Step 5: make changes","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Now make any changes to the source code inside the ~/.julia/dev/CrystallographyBase directory.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Make sure you:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Follow our Style Guide and Run JuliaFormatter.\nAdd tests and documentation for any changes or new features.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"tip: Tip\nWhen you change the source code, you will need to restart Julia for the changes to take effect. If this is a pain, install Revise.jl.","category":"page"},{"location":"developers/contributing/#Step-6a:-test-your-code-changes","page":"Contributing","title":"Step 6a: test your code changes","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"To test that your changes work, run the CrystallographyBase test-suite by opening Julia and running:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"julia> cd(joinpath(DEPOT_PATH[1], \"dev\", \"CrystallographyBase\"))\n\njulia> using Pkg\n\njulia> Pkg.activate(\".\")\n Activating new project at `~/.julia/dev/CrystallographyBase`\n\njulia> Pkg.test()","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"warning: Warning\nRunning the tests might take a long time.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"tip: Tip\nIf you are using Revise.jl, you can also run the tests by calling include:include(\"test/runtests.jl\")This can be faster if you want to re-run the tests multiple times.","category":"page"},{"location":"developers/contributing/#Step-6b:-test-your-documentation-changes","page":"Contributing","title":"Step 6b: test your documentation changes","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Open Julia, then run:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"julia> cd(joinpath(DEPOT_PATH[1], \"dev\", \"CrystallographyBase\", \"docs\"))\n\njulia> using Pkg\n\njulia> Pkg.activate(\".\")\n Activating new project at `~/.julia/dev/CrystallographyBase/docs`\n\njulia> include(\"src/make.jl\")","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"After a while, a folder PKGROOT/docs/build will appear. Open PKGROOT/docs/build/index.html with your favorite browser, and have fun!","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"warning: Warning\nBuilding the documentation might take a long time.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"tip: Tip\nIf there's a problem with the tests that you don't know how to fix, don't worry. Continue to step 5, and one of the CrystallographyBase contributors will comment on your pull request, telling you how to fix things.","category":"page"},{"location":"developers/contributing/#Step-7:-make-a-pull-request","page":"Contributing","title":"Step 7: make a pull request","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Once you've made changes, you're ready to push the changes to GitHub. Run:","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"cd ~/.julia/dev/CrystallographyBase\n\ngit add .\n\ngit commit -m \"A descriptive message of the changes\"\n\ngit push -u GITHUB_ACCOUNT my_new_branch","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Then go to our pull request page and follow the instructions that pop up to open a pull request.","category":"page"},{"location":"developers/contributing/#Step-8:-respond-to-comments","page":"Contributing","title":"Step 8: respond to comments","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"At this point, remember to be patient and polite; you may get a lot of comments on your pull request! However, do not be afraid! A lot of comments means that people are willing to help you improve the code that you are contributing to CrystallographyBase.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"To respond to the comments, go back to step 5, make any changes, test the changes in step 6, and then make a new commit in step 7. Your PR will automatically update.","category":"page"},{"location":"developers/contributing/#Step-9:-cleaning-up","page":"Contributing","title":"Step 9: cleaning up","text":"","category":"section"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Once the PR is merged, clean-up your Git repository, ready for the next contribution!","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"cd ~/.julia/dev/CrystallographyBase\n\ngit checkout main\n\ngit pull","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"note: Note\nIf you have suggestions to improve this guide, please make a pull request! It's particularly helpful if you do this after your first pull request because you'll know all the parts that could be explained better.","category":"page"},{"location":"developers/contributing/","page":"Contributing","title":"Contributing","text":"Thanks for contributing to CrystallographyBase!","category":"page"},{"location":"developers/design-principles/#Design-Principles","page":"Design Principles","title":"Design Principles","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Pages = [\"design-principles.md\"]\nDepth = 2","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"We adopt some SciML design guidelines here. Please read them before contributing!","category":"page"},{"location":"developers/design-principles/#Consistency-vs-adherence","page":"Design Principles","title":"Consistency vs adherence","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"According to PEP8:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"A style guide is about consistency. Consistency with this style guide is important. Consistency within a project is more important. Consistency within one module or function is the most important.However, know when to be inconsistent—sometimes style guide recommendations just aren't applicable. When in doubt, use your best judgment. Look at other examples and decide what looks best. And don’t hesitate to ask!","category":"page"},{"location":"developers/design-principles/#Community-contribution-guidelines","page":"Design Principles","title":"Community contribution guidelines","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"For a comprehensive set of community contribution guidelines, refer to ColPrac. A relevant point to highlight is that one PR should do one thing. In the context of style, this means that PRs which update the style of a package's code should not be mixed with fundamental code contributions. This separation makes it easier to ensure that large style improvement are isolated from substantive (and potentially breaking) code changes.","category":"page"},{"location":"developers/design-principles/#Open-source-contributions-are-allowed-to-start-small-and-grow-over-time","page":"Design Principles","title":"Open source contributions are allowed to start small and grow over time","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"If the standard for code contributions is that every PR needs to support every possible input type that anyone can think of, the barrier would be too high for newcomers. Instead, the principle is to be as correct as possible to begin with, and grow the generic support over time. All recommended functionality should be tested, any known generality issues should be documented in an issue (and with a @test_broken test when possible).","category":"page"},{"location":"developers/design-principles/#Generic-code-is-preferred-unless-code-is-known-to-be-specific","page":"Design Principles","title":"Generic code is preferred unless code is known to be specific","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"For example, the code:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"function f(A, B)\n for i in 1:length(A)\n A[i] = A[i] + B[i]\n end\nend","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"would not be preferred for two reasons. One is that it assumes A uses one-based indexing, which would fail in cases like OffsetArrays.jl and FFTViews.jl. Another issue is that it requires indexing, while not all array types support indexing (for example, CuArrays.jl). A more generic compatible implementation of this function would be to use broadcast, for example:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"function f(A, B)\n @. A = A + B\nend","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"which would allow support for a wider variety of array types.","category":"page"},{"location":"developers/design-principles/#Internal-types-should-match-the-types-used-by-users-when-possible","page":"Design Principles","title":"Internal types should match the types used by users when possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"If f(A) takes the input of some collections and computes an output from those collections, then it should be expected that if the user gives A as an Array, the computation should be done via Arrays. If A was a CuArray, then it should be expected that the computation should be internally done using a CuArray (or appropriately error if not supported). For these reasons, constructing arrays via generic methods, like similar(A), is preferred when writing f instead of using non-generic constructors like Array(undef,size(A)) unless the function is documented as being non-generic.","category":"page"},{"location":"developers/design-principles/#Trait-definition-and-adherence-to-generic-interface-is-preferred-when-possible","page":"Design Principles","title":"Trait definition and adherence to generic interface is preferred when possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Julia provides many interfaces, for example:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Iteration\nIndexing\nBroadcasting","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Those interfaces should be followed when possible. For example, when defining broadcast overloads, one should implement a BroadcastStyle as suggested by the documentation instead of simply attempting to bypass the broadcast system via copyto! overloads.","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"When interface functions are missing, these should be added to an interface package, like ArrayInterface.jl. Such traits should be declared and used when appropriate. For example, if a line of code requires mutation, the trait ArrayInterface.ismutable(A) should be checked before attempting to mutate, and informative error messages should be written to capture the immutable case (or, an alternative code which does not mutate should be given).","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"One example of this principle is demonstrated in the generation of Jacobian matrices. In many scientific applications, one may wish to generate a Jacobian cache from the user's input u0. A naive way to generate this Jacobian is J = similar(u0,length(u0),length(u0)). However, this will generate a Jacobian J such that J isa Matrix.","category":"page"},{"location":"developers/design-principles/#Macros-should-be-limited-and-only-be-used-for-syntactic-sugar","page":"Design Principles","title":"Macros should be limited and only be used for syntactic sugar","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Macros define new syntax, and for this reason they tend to be less composable than other coding styles and require prior familiarity to be easily understood. One principle to keep in mind is, \"can the person reading the code easily picture what code is being generated?\". For example, a user of Soss.jl may not know what code is being generated by:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"@model (x, α) begin\n σ ~ Exponential()\n β ~ Normal()\n y ~ For(x) do xj\n Normal(α + β * xj, σ)\n end\n return y\nend","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"and thus using such a macro as the interface is not preferred when possible. However, a macro like @muladd is trivial to picture on a code (it recursively transforms a*b + c to muladd(a,b,c) for more accuracy and efficiency), so using such a macro for example:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"julia> @macroexpand(@muladd k3 = f(t + c3 * dt, @. uprev + dt * (a031 * k1 + a032 * k2)))\n:(k3 = f((muladd)(c3, dt, t), (muladd).(dt, (muladd).(a032, k2, (*).(a031, k1)), uprev)))","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"is recommended. Some macros in this category are:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"@inbounds\n@muladd\n@view\n@named\n@.\n@..","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Some performance macros, like @simd, @threads, or @turbo from LoopVectorization.jl, make an exception in that their generated code may be foreign to many users. However, they still are classified as appropriate uses as they are syntactic sugar since they do (or should) not change the behavior of the program in measurable ways other than performance.","category":"page"},{"location":"developers/design-principles/#Errors-should-be-caught-as-early-as-possible,-and-error-messages-should-be-made-contextually-clear-for-newcomers","page":"Design Principles","title":"Errors should be caught as early as possible, and error messages should be made contextually clear for newcomers","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Whenever possible, defensive programming should be used to check for potential errors before they are encountered deeper within a package. For example, if one knows that f(u0,p) will error unless u0 is the size of p, this should be caught at the start of the function to throw a domain specific error, for example \"parameters and initial condition should be the same size\".","category":"page"},{"location":"developers/design-principles/#Subpackaging-and-interface-packages-is-preferred-over-conditional-modules-via-Requires.jl","page":"Design Principles","title":"Subpackaging and interface packages is preferred over conditional modules via Requires.jl","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Requires.jl should be avoided at all costs. If an interface package exists, such as ChainRulesCore.jl for defining automatic differentiation rules without requiring a dependency on the whole ChainRules.jl system, or RecipesBase.jl which allows for defining Plots.jl plot recipes without a dependency on Plots.jl, a direct dependency on these interface packages is preferred.","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Otherwise, instead of resorting to a conditional dependency using Requires.jl, it is preferred one creates subpackages, i.e. smaller independent packages kept within the same GitHub repository with independent versioning and package management. An example of this is seen in Optimization.jl which has subpackages like OptimizationBBO.jl for BlackBoxOptim.jl support.","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Some important interface packages to be aware of include:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"ChainRulesCore.jl\nRecipesBase.jl\nArrayInterface.jl\nCommonSolve.jl\nSciMLBase.jl","category":"page"},{"location":"developers/design-principles/#Functions-should-either-attempt-to-be-non-allocating-and-reuse-caches,-or-treat-inputs-as-immutable","page":"Design Principles","title":"Functions should either attempt to be non-allocating and reuse caches, or treat inputs as immutable","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Mutating codes and non-mutating codes fall into different worlds. When a code is fully immutable, the compiler can better reason about dependencies, optimize the code, and check for correctness. However, many times a code making the fullest use of mutation can outperform even what the best compilers of today can generate. That said, the worst of all worlds is when code mixes mutation with non-mutating code. Not only is this a mishmash of coding styles, it has the potential non-locality and compiler proof issues of mutating code while not fully benefiting from the mutation.","category":"page"},{"location":"developers/design-principles/#Out-of-place-and-immutability-is-preferred-when-sufficient-performant","page":"Design Principles","title":"Out-of-place and immutability is preferred when sufficient performant","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Mutation is used to get more performance by decreasing the amount of heap allocations. However, if it's not helpful for heap allocations in a given spot, do not use mutation. Mutation is scary and should be avoided unless it gives an immediate benefit. For example, if matrices are sufficiently large, then A*B is as fast as mul!(C,A,B), and thus writing A*B is preferred (unless the rest of the function is being careful about being fully non-allocating, in which case this should be mul! for consistency).","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Similarly, when defining types, using struct is preferred to mutable struct unless mutating the struct is a common occurrence. Even if mutating the struct is a common occurrence, see whether using Setfield.jl is sufficient. The compiler will optimize the construction of immutable structs, and thus this can be more efficient if it's not too much of a code hassle.","category":"page"},{"location":"developers/design-principles/#Tests-should-attempt-to-cover-a-wide-gamut-of-input-types","page":"Design Principles","title":"Tests should attempt to cover a wide gamut of input types","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Code coverage numbers are meaningless if one does not consider the input types. For example, one can hit all the code with Array, but that does not test whether CuArray is compatible! Thus, it's always good to think of coverage not in terms of lines of code but in terms of type coverage. A good list of number types to think about are:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Float64\nFloat32\nComplex\nDual\nBigFloat","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Array types to think about testing are:","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Array\nOffsetArray\nCuArray","category":"page"},{"location":"developers/design-principles/#When-in-doubt,-a-submodule-should-become-a-subpackage-or-separate-package","page":"Design Principles","title":"When in doubt, a submodule should become a subpackage or separate package","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Each package should focus on one core idea. If there's something separate enough to be a submodule, could it instead be a separate well-tested and documented package to be used by other packages? Most likely yes.","category":"page"},{"location":"developers/design-principles/#Globals-should-be-avoided-whenever-possible","page":"Design Principles","title":"Globals should be avoided whenever possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Global variables should be avoided whenever possible. When required, global variables should be constants and have an all uppercase name separated with underscores (e.g. MY_CONSTANT). They should be defined at the top of the file, immediately after imports and exports but before an __init__ function. If you truly want mutable global style behavior you may want to look into mutable containers.","category":"page"},{"location":"developers/design-principles/#Type-stable-and-type-grounded-code-is-preferred-wherever-possible","page":"Design Principles","title":"Type-stable and type-grounded code is preferred wherever possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Type-stable and type-grounded code helps the compiler create not only more optimized code, but also faster to compile code. Always keep containers well-typed, functions specializing on the appropriate arguments, and types concrete.","category":"page"},{"location":"developers/design-principles/#Closures-should-be-avoided-whenever-possible","page":"Design Principles","title":"Closures should be avoided whenever possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Closures can cause accidental type instabilities that are difficult to track down and debug; in the long run it saves time to always program defensively and avoid writing closures in the first place, even when a particular closure would not have been problematic. A similar argument applies to reading code with closures; if someone is looking for type instabilities, this is faster to do when code does not contain closures. See examples here.","category":"page"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Furthermore, if you want to update variables in an outer scope, do so explicitly with Refs or self defined structs.","category":"page"},{"location":"developers/design-principles/#Numerical-functionality-should-use-the-appropriate-generic-numerical-interfaces","page":"Design Principles","title":"Numerical functionality should use the appropriate generic numerical interfaces","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"While you can use A\\b to do a linear solve inside a package, that does not mean that you should. This interface is only sufficient for performing factorizations, and so that limits the scaling choices, the types of A that can be supported, etc. Instead, linear solves within packages should use LinearSolve.jl. Similarly, nonlinear solves should use NonlinearSolve.jl. Optimization should use Optimization.jl. Etc. This allows the full generic choice to be given to the user without depending on every solver package (effectively recreating the generic interfaces within each package).","category":"page"},{"location":"developers/design-principles/#Functions-should-capture-one-underlying-principle","page":"Design Principles","title":"Functions should capture one underlying principle","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Functions mean one thing. Every dispatch of + should be \"the meaning of addition on these types\". While in theory you could add dispatches to + that mean something different, that will fail in generic code for which + means addition. Thus, for generic code to work, code needs to adhere to one meaning for each function. Every dispatch should be an instantiation of that meaning.","category":"page"},{"location":"developers/design-principles/#Internal-choices-should-be-exposed-as-options-whenever-possible","page":"Design Principles","title":"Internal choices should be exposed as options whenever possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"Whenever possible, numerical values and choices within scripts should be exposed as options to the user. This promotes code reusability beyond the few cases the author may have expected.","category":"page"},{"location":"developers/design-principles/#Prefer-code-reuse-over-rewrites-whenever-possible","page":"Design Principles","title":"Prefer code reuse over rewrites whenever possible","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"If a package has a function you need, use the package. Add a dependency if you need to. If the function is missing a feature, prefer to add that feature to said package and then add it as a dependency. If the dependency is potentially troublesome, for example because it has a high load time, prefer to spend time helping said package fix these issues and add the dependency. Only when it does not seem possible to make the package \"good enough\" should using the package be abandoned. If it is abandoned, consider building a new package for this functionality as you need it, and then make it a dependency.","category":"page"},{"location":"developers/design-principles/#Prefer-to-not-shadow-functions","page":"Design Principles","title":"Prefer to not shadow functions","text":"","category":"section"},{"location":"developers/design-principles/","page":"Design Principles","title":"Design Principles","text":"In Julia, two functions can share the same name if they belong to different namespaces. For example, X.f and Y.f can be two different functions, with different dispatches, but the same name. This should be avoided whenever possible. Instead of creating MyPackage.sort, consider adding dispatches to Base.sort for your types if these new dispatches match the underlying principle of the function. If they don't, it would be preferable to use a different name. While using MyPackage.sort is not conflicting, it is going to be confusing for most people unfamiliar with your code, so MyPackage.special_sort would be more helpful to newcomers reading the code.","category":"page"},{"location":"developers/style-guide/#style","page":"Style Guide","title":"Style Guide","text":"","category":"section"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"This section describes the coding style rules that apply to our code and that we recommend you to use it also.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"In some cases, our style guide diverges from Julia's official Style Guide (Please read it!). All such cases will be explicitly noted and justified.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"Our style guide adopts many recommendations from the BlueStyle. Please read the BlueStyle before contributing to this package. If these guidelines are not followed, your pull requests may not be accepted.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"info: Info\nThe style guide is always a work in progress, and not all CrystallographyBase code follows the rules. When modifying CrystallographyBase, please fix the style violations of the surrounding code (i.e., leave the code tidier than when you started). If large changes are needed, consider separating them into another pull request.","category":"page"},{"location":"developers/style-guide/#Formatting","page":"Style Guide","title":"Formatting","text":"","category":"section"},{"location":"developers/style-guide/#Run-JuliaFormatter","page":"Style Guide","title":"Run JuliaFormatter","text":"","category":"section"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"CrystallographyBase uses JuliaFormatter as an auto-formatting tool.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"We use the options contained in .JuliaFormatter.toml.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"To format your code, cd to the CrystallographyBase directory, then run:","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"julia> using Pkg\n\njulia> Pkg.add(\"JuliaFormatter\")\n\njulia> using JuliaFormatter: format\n\njulia> format(\"docs\"); format(\"src\"); format(\"test\")","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"info: Info\nA continuous integration check verifies that all PRs made to CrystallographyBase have passed the formatter.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"The following sections outline extra style guide points that are not fixed automatically by JuliaFormatter.","category":"page"},{"location":"developers/style-guide/#Use-the-Julia-extension-for-Visual-Studio-Code","page":"Style Guide","title":"Use the Julia extension for Visual Studio Code","text":"","category":"section"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"Please use Visual Studio Code with the Julia extension to edit, format, and test your code. For the time being, we do not recommend using editors other than Visual Studio Code to edit your code.","category":"page"},{"location":"developers/style-guide/","page":"Style Guide","title":"Style Guide","text":"This extension already has JuliaFormatter integrated. So to format your code, follow the steps listed here.","category":"page"},{"location":"lib/public/#Public-API","page":"Public API","title":"Public API","text":"","category":"section"},{"location":"lib/public/#Contents","page":"Public API","title":"Contents","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"Pages = [\"public.md\"]\nDepth = 3","category":"page"},{"location":"lib/public/#Index","page":"Public API","title":"Index","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"Pages = [\"public.md\"]","category":"page"},{"location":"lib/public/#Public-interface","page":"Public API","title":"Public interface","text":"","category":"section"},{"location":"lib/public/#Lattice-and-Cell","page":"Public API","title":"Lattice and Cell","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"Lattice\nisrighthanded\nislefthanded\nbasisvectors\nlatticesystem\nlatticeconstants\nperiodicity\nCell\nsuper\neachatom","category":"page"},{"location":"lib/public/#CrystallographyCore.Lattice","page":"Public API","title":"CrystallographyCore.Lattice","text":"Lattice(data::AbstractMatrix)\n\nConstruct a Lattice from a matrix.\n\nnote: Note\nThe basis vectors of the matrix are stored as columns.\n\nExamples\n\njulia> Lattice([\n 1.2 4.5 7.8\n 2.3 5.6 8.9\n 3.4 6.7 9.1\n ])\nLattice{Float64}\n 1.2 4.5 7.8\n 2.3 5.6 8.9\n 3.4 6.7 9.1\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyBase.isrighthanded","page":"Public API","title":"CrystallographyBase.isrighthanded","text":"isrighthanded(lattice::Lattice)\n\nTest whether the basis vectors are defined to be right-handed.\n\nThe basis vectors are right-handed if and only if\n\nmathbfa cdot (mathbfb times mathbfc) 0\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.islefthanded","page":"Public API","title":"CrystallographyBase.islefthanded","text":"islefthanded(lattice::Lattice)\n\nTest whether the basis vectors are defined to be left-handed.\n\nThe basis vectors are left-handed if and only if\n\nmathbfa cdot (mathbfb times mathbfc) 0\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyCore.basisvectors","page":"Public API","title":"CrystallographyCore.basisvectors","text":"basisvectors(lattice::Lattice)\n\nGet the three basis vectors from a lattice.\n\n\n\n\n\nbasisvectors(lattice::ReciprocalLattice)\n\nGet the three basis vectors from a reciprocal lattice.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.latticesystem","page":"Public API","title":"CrystallographyBase.latticesystem","text":"latticesystem(bravais::Bravais)\n\nGet the lattice system of a Bravais lattice.\n\n\n\n\n\nlatticesystem(lattice::Lattice; angletol=1e-5, lengthtol=1e-5)\n\nGet the lattice system of a Lattice.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.latticeconstants","page":"Public API","title":"CrystallographyBase.latticeconstants","text":"latticeconstants(lattice::Lattice)\n\nGet the six lattice constants from a lattice.\n\n\n\n\n\nlatticeconstants(g::MetricTensor)\n\nGet the six lattice constants from a MetricTensor.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.periodicity","page":"Public API","title":"CrystallographyBase.periodicity","text":"periodicity(lattice::Lattice)\n\nGet crystal periodicity in x, y, and z direction from the Lattice.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyCore.Cell","page":"Public API","title":"CrystallographyCore.Cell","text":"Cell(lattice, positions, atoms)\n\nCreate a new cell.\n\nArgument lattice is a Lattice type. Fractional atomic positions positions are given by a vector of N vectors with floating point values, where N is the number of atoms. Argument atoms is a list of N values, where the same kind of atoms need to be the same type.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyBase.super","page":"Public API","title":"CrystallographyBase.super","text":"super(lattice::Lattice, factors::AbstractMatrix{<:Integer})\nsuper(lattice::Lattice, factors::AbstractVector{<:Integer})\nsuper(lattice::Lattice, factor::Integer)\n\nCreate a supercell from lattice.\n\n\n\n\n\nsuper(cell::Cell, factors::AbstractMatrix{<:Integer})\nsuper(cell::Cell, factors::AbstractVector{<:Integer})\nsuper(cell::Cell, factor::Integer)\n\nCreate a supercell from cell.\n\nnote: Note\nCurrently, only integral replications are supported.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyCore.eachatom","page":"Public API","title":"CrystallographyCore.eachatom","text":"eachatom(cell::Cell)\n\nCreate a generator that iterates over the atoms in a Cell.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#Reciprocal-space","page":"Public API","title":"Reciprocal space","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"Note that we take 2pi as 1, not the solid-state physics convention.","category":"page"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"ReciprocalLattice\nMonkhorstPackGrid\nreciprocal","category":"page"},{"location":"lib/public/#CrystallographyCore.ReciprocalLattice","page":"Public API","title":"CrystallographyCore.ReciprocalLattice","text":"ReciprocalLattice(data::AbstractMatrix)\n\nConstruct a ReciprocalLattice from a matrix.\n\nnote: Note\nThe basis vectors of the matrix are stored as columns.\n\nwarning: Warning\nAvoid using this constructor directly. Use reciprocal instead.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyBase.MonkhorstPackGrid","page":"Public API","title":"CrystallographyBase.MonkhorstPackGrid","text":"MonkhorstPackGrid(mesh, is_shift)\n\nRepresent the Monkhorst–Pack grid.\n\nArguments\n\nmesh: A length-three vector specifying the k-point grid (nk_1 nk_2 nk_3) as in Monkhorst–Pack grids.\nis_shift: A length-three vector specifying whether the grid is displaced by half a grid step in the corresponding directions.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyCore.reciprocal","page":"Public API","title":"CrystallographyCore.reciprocal","text":"reciprocal(lattice::Lattice)\nreciprocal(lattice::ReciprocalLattice)\n\nGet the reciprocal of a Lattice or a ReciprocalLattice.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#Metric-tensor","page":"Public API","title":"Metric tensor","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"MetricTensor\nlengthof\ndistance","category":"page"},{"location":"lib/public/#CrystallographyBase.MetricTensor","page":"Public API","title":"CrystallographyBase.MetricTensor","text":"MetricTensor(𝐚::AbstractVector, 𝐛::AbstractVector, 𝐜::AbstractVector)\n\nGenerate a MetricTensor from the three basis vectors.\n\n\n\n\n\nMetricTensor(lattice::Lattice)\n\nGenerate a MetricTensor from a Lattice.\n\n\n\n\n\nMetricTensor(a, b, c, α, β, γ)\n\nGenerate a MetricTensor from the six cell parameters.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyBase.lengthof","page":"Public API","title":"CrystallographyBase.lengthof","text":"lengthof(𝐚::ReducedCoordinates, g::MetricTensor)\n\nGet the length of an atomic coordinates.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.distance","page":"Public API","title":"CrystallographyBase.distance","text":"distance(𝐚::ReducedCoordinates, 𝐛::ReducedCoordinates, g::MetricTensor)\n\nGet the distance between two atomic coordinates.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#Transformations","page":"Public API","title":"Transformations","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"PrimitiveFromStandardized\nStandardizedFromPrimitive","category":"page"},{"location":"lib/public/#CrystallographyBase.PrimitiveFromStandardized","page":"Public API","title":"CrystallographyBase.PrimitiveFromStandardized","text":"PrimitiveFromStandardized(tf::AbstractMatrix)\n\nConstruct the transformation from a standardized cell to a primitive cell.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#CrystallographyBase.StandardizedFromPrimitive","page":"Public API","title":"CrystallographyBase.StandardizedFromPrimitive","text":"StandardizedFromPrimitive(tf::AbstractMatrix)\n\nConstruct the transformation from a primitive cell to a standardized cell.\n\n\n\n\n\n","category":"type"},{"location":"lib/public/#Others","page":"Public API","title":"Others","text":"","category":"section"},{"location":"lib/public/","page":"Public API","title":"Public API","text":"cellvolume\ncrystaldensity\natomicmass","category":"page"},{"location":"lib/public/#CrystallographyBase.cellvolume","page":"Public API","title":"CrystallographyBase.cellvolume","text":"cellvolume(a, b, c, α, β, γ)\n\nCalculate the cell volume from 6 cell parameters.\n\n\n\n\n\ncellvolume(l::Lattice)\ncellvolume(c::Cell)\n\nCalculate the cell volume from a Lattice or a Cell.\n\n\n\n\n\ncellvolume(g::MetricTensor)\n\nCalculate the cell volume from a MetricTensor.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.crystaldensity","page":"Public API","title":"CrystallographyBase.crystaldensity","text":"crystaldensity(lattice::Lattice, atoms)\ncrystaldensity(cell::Cell)\n\nCalculate the density of a crystal structure.\n\nHere, atoms is an iterable of atomic numbers, element names, symbols, or Mendeleev.Elements. You can extend the atomicmass method to work with custom types.\n\n\n\n\n\n","category":"function"},{"location":"lib/public/#CrystallographyBase.atomicmass","page":"Public API","title":"CrystallographyBase.atomicmass","text":"atomicmass(element::Element)\natomicmass(i::Union{AbstractString,Integer,Symbol})\n\nReturn the atomic mass of an element.\n\nwarning: Warning\nThis function is by default not implemented. You need to load either package Mendeleev.jl or PeriodicTable.jl to use it.\n\n\n\n\n\n","category":"function"},{"location":"#CrystallographyBase","page":"Home","title":"CrystallographyBase","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"Documentation for CrystallographyBase.","category":"page"},{"location":"","page":"Home","title":"Home","text":"See the Index for the complete list of documented functions and types.","category":"page"},{"location":"","page":"Home","title":"Home","text":"The code, which is hosted on GitHub, is tested using various continuous integration services for its validity.","category":"page"},{"location":"","page":"Home","title":"Home","text":"This repository is created and maintained by @singularitti, and contributions are highly welcome.","category":"page"},{"location":"#Package-features","page":"Home","title":"Package features","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"Define crystal lattices and cells\nCompute reciprocal lattices\nGenerate supercells and k-point grids\nEnable math utilities for crystal properties","category":"page"},{"location":"#Installation","page":"Home","title":"Installation","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg mode and run:","category":"page"},{"location":"","page":"Home","title":"Home","text":"pkg> add CrystallographyBase","category":"page"},{"location":"","page":"Home","title":"Home","text":"Or, equivalently, via Pkg.jl:","category":"page"},{"location":"","page":"Home","title":"Home","text":"import Pkg; Pkg.add(\"CrystallographyBase\")","category":"page"},{"location":"#Documentation","page":"Home","title":"Documentation","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"STABLE — documentation of the most recently tagged version.\nDEV — documentation of the in-development version.","category":"page"},{"location":"#Project-status","page":"Home","title":"Project status","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"The package is developed for and tested against Julia v1.6 and above on Linux, macOS, and Windows.","category":"page"},{"location":"#Questions-and-contributions","page":"Home","title":"Questions and contributions","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"You can post usage questions on our discussion page.","category":"page"},{"location":"","page":"Home","title":"Home","text":"We welcome contributions, feature requests, and suggestions. If you encounter any problems, please open an issue. The Contributing page has a few guidelines that should be followed when opening pull requests and contributing code.","category":"page"},{"location":"#Manual-outline","page":"Home","title":"Manual outline","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"Pages = [\n \"man/installation.md\",\n \"man/definitions.md\",\n \"man/examples.md\",\n \"man/troubleshooting.md\",\n \"developers/contributing.md\",\n \"developers/style-guide.md\",\n \"developers/design-principles.md\",\n]\nDepth = 3","category":"page"},{"location":"#Library-outline","page":"Home","title":"Library outline","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"Pages = [\"lib/public.md\", \"lib/internals/lattices.md\"]","category":"page"},{"location":"#main-index","page":"Home","title":"Index","text":"","category":"section"},{"location":"","page":"Home","title":"Home","text":"Pages = [\"lib/public.md\"]","category":"page"},{"location":"man/examples/#Examples","page":"Examples","title":"Examples","text":"","category":"section"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"Pages = [\"examples.md\"]\nDepth = 2","category":"page"},{"location":"man/examples/#Creating-a-Cell","page":"Examples","title":"Creating a Cell","text":"","category":"section"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"To create a Cell, we first need to create a Lattice. There are multiple ways of doing it. For example, if we know the six lattice constants, we can do","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"using CrystallographyBase, Unitful, UnitfulAtomic\nlattice₁ = Lattice(4u\"nm\", 180u\"bohr\", 3u\"angstrom\", 90, 90, 90)","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"Or, equivalently,","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"lattice₁ == Lattice([\n 4u\"nm\" 0u\"m\" 0.0u\"cm\"\n 0u\"cm\" 180.0u\"bohr\" 0u\"m\"\n 0u\"bohr\" 0u\"nm\" (3//1)*u\"angstrom\"\n])","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"Then we can add atoms and their positions (in crystal coordinates):","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"lattice₂ = [\n -3.0179389205999998 -3.0179389205999998 0.0000000000000000\n -5.2272235447000002 5.2272235447000002 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 -9.7736219469000005\n]\npositions = [[2 / 3, 1 / 3, 1 / 4], [1 / 3, 2 / 3, 3 / 4]]\natoms = [1, 1]\ncell = Cell(lattice₂, positions, atoms)","category":"page"},{"location":"man/examples/#Reciprocal-space","page":"Examples","title":"Reciprocal space","text":"","category":"section"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"To get the reciprocal lattice, we run reciprocal:","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"reciprocal(lattice₁)","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"note: Note\nNever use ReciprocalLattice directly unless you know what you are doing!","category":"page"},{"location":"man/examples/#Supercell-generation","page":"Examples","title":"Supercell generation","text":"","category":"section"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"We can specify the replication factors in each direction in the following ways:","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"super(lattice₁, [2, 3, 4])\nsuper(lattice₁, 3)\nsuper(cell, [2, 3, 4])\nsuper(cell, 3)","category":"page"},{"location":"man/examples/","page":"Examples","title":"Examples","text":"If only one integer is provided, it will be used in all three spatial directions.","category":"page"},{"location":"man/installation/#Installation-Guide","page":"Installation Guide","title":"Installation Guide","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Pages = [\"installation.md\"]\nDepth = 2","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Here are the installation instructions for package CrystallographyBase. If you have trouble installing it, please refer to our Troubleshooting page for more information.","category":"page"},{"location":"man/installation/#Install-Julia","page":"Installation Guide","title":"Install Julia","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"First, you should install Julia. We recommend downloading it from its official website. Please follow the detailed instructions on its website if you have to build Julia from source. Some computing centers provide preinstalled Julia. Please contact your administrator for more information in that case. Here's some additional information on how to set up Julia on HPC clusters.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"If you have Homebrew installed, open the Terminal app and type","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"brew install julia","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"to install it as a formula.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"If you are also using macOS and want to install it as a prebuilt binary app, type","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"brew install --cask julia","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"instead.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"If you want to install multiple Julia versions in the same operating system, a recommended way is to use a version manager such as Juliaup. First, install Juliaup. Then, run","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"juliaup add release\njuliaup default release","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"to configure the julia command to start the latest stable version of Julia (this is also the default value).","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Here is a short video introduction to Juliaup made by its authors.","category":"page"},{"location":"man/installation/#Which-version-should-I-pick?","page":"Installation Guide","title":"Which version should I pick?","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"You can install the current stable release or the long-term support (LTS) release.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"The current stable release is the latest release of Julia. It has access to newer features, and is likely faster.\nThe long-term support release is an older version of Julia that has continued to receive bug and security fixes. However, it may not have the latest features or performance improvements.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"For most users, you should install the current stable release, and whenever Julia releases a new version of the current stable release, you should update your version of Julia. Note that any code you write on one version of the current stable release will continue to work on all subsequent releases.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"For users in restricted software environments (e.g., your enterprise IT controls what software you can install), you may be better off installing the long-term support release because you will not have to update Julia as frequently.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Versions above v1.3, especially the latest stable ones, are strongly recommended. This package is highly unlikely to work on v1.0 and earlier versions. Since the Julia team has set v1.6 as the LTS release, we will gradually drop support for versions below v1.6.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Julia and Julia packages support multiple operating systems and CPU architectures; check this table to see if it can be installed on your machine. For Mac computers with M-series processors, this package and its dependencies may not work. Please install the Intel-compatible version of Julia (for macOS x86-64) if any platform-related error occurs.","category":"page"},{"location":"man/installation/#Install-the-package","page":"Installation Guide","title":"Install the package","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Now I am using macOS as a standard platform to explain the following steps:","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Open the Terminal app, and type julia to start an interactive session (known as the REPL).\nRun the following commands and wait for them to finish:\njulia> using Pkg\n\njulia> Pkg.update()\n\njulia> Pkg.add(\"CrystallographyBase\")\nRun\njulia> using CrystallographyBase\nand have fun!\nPlease keep the Julia session active while using it. Restarting the session may take some time.","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"If you want to install the latest in-development (probably buggy) version of CrystallographyBase, type","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"using Pkg\nPkg.update()\npkg\"add https://github.com/MineralsCloud/CrystallographyBase.jl\"","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"in the second step above.","category":"page"},{"location":"man/installation/#Update-the-package","page":"Installation Guide","title":"Update the package","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Please watch our GitHub repository for new releases. Once we release a new version, you can update CrystallographyBase by typing","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"using Pkg\nPkg.update(\"CrystallographyBase\")\nPkg.gc()","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"in the Julia REPL.","category":"page"},{"location":"man/installation/#Uninstall-and-then-reinstall-the-package","page":"Installation Guide","title":"Uninstall and then reinstall the package","text":"","category":"section"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"Sometimes errors may occur if the package is not properly installed. In this case, you may want to uninstall and reinstall the package. Here is how to do that:","category":"page"},{"location":"man/installation/","page":"Installation Guide","title":"Installation Guide","text":"To uninstall, in a Julia session, run\njulia> using Pkg\n\njulia> Pkg.rm(\"CrystallographyBase\")\n\njulia> Pkg.gc()\nPress Ctrl+D to quit the current session. Start a new Julia session and reinstall CrystallographyBase.","category":"page"}] +} diff --git a/v0.14.0/siteinfo.js b/v0.14.0/siteinfo.js new file mode 100644 index 0000000..7f09b8b --- /dev/null +++ b/v0.14.0/siteinfo.js @@ -0,0 +1 @@ +var DOCUMENTER_CURRENT_VERSION = "v0.14.0"; diff --git a/versions.js b/versions.js index 3fb5458..c3b7955 100644 --- a/versions.js +++ b/versions.js @@ -1,5 +1,6 @@ var DOC_VERSIONS = [ "stable", + "v0.14", "v0.12", "v0.11", "v0.10", @@ -10,5 +11,5 @@ var DOC_VERSIONS = [ "v0.5", "dev", ]; -var DOCUMENTER_NEWEST = "v0.12.0"; +var DOCUMENTER_NEWEST = "v0.14.0"; var DOCUMENTER_STABLE = "stable";