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.buildinfo

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+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: abd58a95980ed9510e88249f66b8af05
+tags: 645f666f9bcd5a90fca523b33c5a78b7

_sources/content/intro.md

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+# <font style="font-family:roboto;color:#455e6c;font-size:30px"> <b> Data analysis and workflows in Materials science </b> </font> </td>
+
+
+
+::::::{grid} 2
+:gutter: 3
+
+:::::{grid-item-card} pyscal  
+:columns: 6
+:link: https://docs.pyscal.org
+:img-top: /img/pyscal_v2_logo_1.png
+
+pyscal is a python module for the calculation of local atomic structural environments including Steinhardt's bond orientational order parameters during post-processing of atomistic simulation data. pyscal is written in C++ and python and has been used in over 30 scientific publications.
+:::::
+
+:::::{grid-item-card} pyscal3  
+:columns: 6
+:link: https://v3.pyscal.org
+:img-top: /img/pyscal_v3_logo_1.png
+
+pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly and intuitive interface. Adds more features such as more structure creation including grain boundaries, selection, and deletion of atoms.
+:::::
+
+:::::{grid-item-card} pyscal-rdf  
+:columns: 6
+:link: https://rdf.pyscal.org
+:img-top: /img/pyscal_rdf_logo_1.png
+
+pyscal_rdf is a python tool for ontology-based creation, manipulation, and quering of structures. pyscal_rdf combines the power of pyscal3 and the [Computational Material Sample Ontology (CMSO)](https://github.com/Materials-Data-Science-and-Informatics/cmso-ontology) to create annotated structures than be queried.
+:::::
+
+:::::{grid-item} 
+::::{grid} 1 1 1 1
+:gutter: 0
+
+:::{grid-item-card} rdfjobs  
+:columns: 12
+:link: https://github.com/pyscal/rdfjobs
+
+Extension package to pyscal-rdf that provides fully annotated simulation outputs using the workflow environment [pyiron](https://pyiron.org).
+:::
+::::
+:::::
+::::::

_sphinx_design_static/design-tabs.js

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_static/_sphinx_javascript_frameworks_compat.js

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+/*
+ * _sphinx_javascript_frameworks_compat.js
+ * ~~~~~~~~~~
+ *
+ * Compatability shim for jQuery and underscores.js.
+ *
+ * WILL BE REMOVED IN Sphinx 6.0
+ * xref RemovedInSphinx60Warning
+ *
+ */
+
+/**
+ * select a different prefix for underscore
+ */
+$u = _.noConflict();
+
+
+/**
+ * small helper function to urldecode strings
+ *
+ * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Global_Objects/decodeURIComponent#Decoding_query_parameters_from_a_URL
+ */
+jQuery.urldecode = function(x) {
+    if (!x) {
+        return x
+    }
+    return decodeURIComponent(x.replace(/\+/g, ' '));
+};
+
+/**
+ * small helper function to urlencode strings
+ */
+jQuery.urlencode = encodeURIComponent;
+
+/**
+ * This function returns the parsed url parameters of the
+ * current request. Multiple values per key are supported,
+ * it will always return arrays of strings for the value parts.
+ */
+jQuery.getQueryParameters = function(s) {
+    if (typeof s === 'undefined')
+        s = document.location.search;
+    var parts = s.substr(s.indexOf('?') + 1).split('&');
+    var result = {};
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+        var key = jQuery.urldecode(tmp[0]);
+        var value = jQuery.urldecode(tmp[1]);
+        if (key in result)
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+        else
+            result[key] = [value];
+    }
+    return result;
+};
+
+/**
+ * highlight a given string on a jquery object by wrapping it in
+ * span elements with the given class name.
+ */
+jQuery.fn.highlightText = function(text, className) {
+    function highlight(node, addItems) {
+        if (node.nodeType === 3) {
+            var val = node.nodeValue;
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+                    rect.setAttribute('class', className);
+                    addItems.push({
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+                }
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+        else if (!jQuery(node).is("button, select, textarea")) {
+            jQuery.each(node.childNodes, function() {
+                highlight(this, addItems);
+            });
+        }
+    }
+    var addItems = [];
+    var result = this.each(function() {
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+    });
+    for (var i = 0; i < addItems.length; ++i) {
+        jQuery(addItems[i].parent).before(addItems[i].target);
+    }
+    return result;
+};
+
+/*
+ * backward compatibility for jQuery.browser
+ * This will be supported until firefox bug is fixed.
+ */
+if (!jQuery.browser) {
+    jQuery.uaMatch = function(ua) {
+        ua = ua.toLowerCase();
+
+        var match = /(chrome)[ \/]([\w.]+)/.exec(ua) ||
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+            /(opera)(?:.*version|)[ \/]([\w.]+)/.exec(ua) ||
+            /(msie) ([\w.]+)/.exec(ua) ||
+            ua.indexOf("compatible") < 0 && /(mozilla)(?:.*? rv:([\w.]+)|)/.exec(ua) ||
+            [];
+
+        return {
+            browser: match[ 1 ] || "",
+            version: match[ 2 ] || "0"
+        };
+    };
+    jQuery.browser = {};
+    jQuery.browser[jQuery.uaMatch(navigator.userAgent).browser] = true;
+}