diff --git a/.buildinfo b/.buildinfo index fcc86e9..df125e3 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # 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: ebf7b71c8db3814ffadcba496c6d199d +# This file records the configuration used when building these files. When it is not found, a full rebuild will be done. +config: b2102655f68538e6a7b36514269e368d tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_modules/dftbplus_step/band_structure.html b/_modules/dftbplus_step/band_structure.html index f08015b..5df7fe0 100644 --- a/_modules/dftbplus_step/band_structure.html +++ b/_modules/dftbplus_step/band_structure.html @@ -7,7 +7,7 @@ - dftbplus_step.band_structure — DFTB+ Step 2024.7.30 documentation + dftbplus_step.band_structure — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/band_structure_parameters.html b/_modules/dftbplus_step/band_structure_parameters.html index 26a60f5..46aba5a 100644 --- a/_modules/dftbplus_step/band_structure_parameters.html +++ b/_modules/dftbplus_step/band_structure_parameters.html @@ -7,7 +7,7 @@ - dftbplus_step.band_structure_parameters — DFTB+ Step 2024.7.30 documentation + dftbplus_step.band_structure_parameters — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/band_structure_step.html b/_modules/dftbplus_step/band_structure_step.html index eb3752b..f939a71 100644 --- a/_modules/dftbplus_step/band_structure_step.html +++ b/_modules/dftbplus_step/band_structure_step.html @@ -7,7 +7,7 @@ - dftbplus_step.band_structure_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.band_structure_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/base.html b/_modules/dftbplus_step/base.html index 8a7fe57..cac8317 100644 --- a/_modules/dftbplus_step/base.html +++ b/_modules/dftbplus_step/base.html @@ -7,7 +7,7 @@ - dftbplus_step.base — DFTB+ Step 2024.7.30 documentation + dftbplus_step.base — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + @@ -1200,6 +1200,16 @@

Source code for dftbplus_step.base

         except StopIteration:
             pass
 
+        # Create the standard properties needed for energy, gradients, etc.
+        property_data["energy"] = property_data["total_energy"]
+        property_data["energy,units"] = "e_H"
+        if "forces" in property_data:
+            property_data["gradients"] = [
+                [-v for v in row] for row in property_data["forces"]
+            ]
+            property_data["gradients,units"] = "E_h/Å"
+        property_data["model"] = self.model
+
         return property_data
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+45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/choose_parameters_step.html b/_modules/dftbplus_step/choose_parameters_step.html index 8b362c8..652024b 100644 --- a/_modules/dftbplus_step/choose_parameters_step.html +++ b/_modules/dftbplus_step/choose_parameters_step.html @@ -7,7 +7,7 @@ - dftbplus_step.choose_parameters_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.choose_parameters_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/computational_models.html b/_modules/dftbplus_step/computational_models.html index fd84203..2f3eb05 100644 --- a/_modules/dftbplus_step/computational_models.html +++ b/_modules/dftbplus_step/computational_models.html @@ -7,7 +7,7 @@ - dftbplus_step.computational_models — DFTB+ Step 2024.7.30 documentation + dftbplus_step.computational_models — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dftbplus.html b/_modules/dftbplus_step/dftbplus.html index 5e88056..8fad7e7 100644 --- a/_modules/dftbplus_step/dftbplus.html +++ b/_modules/dftbplus_step/dftbplus.html @@ -7,7 +7,7 @@ - dftbplus_step.dftbplus — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dftbplus — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dftbplus_parameters.html b/_modules/dftbplus_step/dftbplus_parameters.html index 44e8166..be0d30b 100644 --- a/_modules/dftbplus_step/dftbplus_parameters.html +++ b/_modules/dftbplus_step/dftbplus_parameters.html @@ -7,7 +7,7 @@ - dftbplus_step.dftbplus_parameters — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dftbplus_parameters — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dftbplus_step.html b/_modules/dftbplus_step/dftbplus_step.html index a74e9d6..1a11df8 100644 --- a/_modules/dftbplus_step/dftbplus_step.html +++ b/_modules/dftbplus_step/dftbplus_step.html @@ -7,7 +7,7 @@ - dftbplus_step.dftbplus_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dftbplus_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dos.html b/_modules/dftbplus_step/dos.html index 6be58eb..fbeb5e0 100644 --- a/_modules/dftbplus_step/dos.html +++ b/_modules/dftbplus_step/dos.html @@ -7,7 +7,7 @@ - dftbplus_step.dos — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dos — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dos_parameters.html b/_modules/dftbplus_step/dos_parameters.html index 948cc1b..2121913 100644 --- a/_modules/dftbplus_step/dos_parameters.html +++ b/_modules/dftbplus_step/dos_parameters.html @@ -7,7 +7,7 @@ - dftbplus_step.dos_parameters — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dos_parameters — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/dos_step.html b/_modules/dftbplus_step/dos_step.html index b9469af..04db4dd 100644 --- a/_modules/dftbplus_step/dos_step.html +++ b/_modules/dftbplus_step/dos_step.html @@ -7,7 +7,7 @@ - dftbplus_step.dos_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.dos_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/energy.html b/_modules/dftbplus_step/energy.html index fefd280..70f1db2 100644 --- a/_modules/dftbplus_step/energy.html +++ b/_modules/dftbplus_step/energy.html @@ -7,7 +7,7 @@ - dftbplus_step.energy — DFTB+ Step 2024.7.30 documentation + dftbplus_step.energy — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/energy_parameters.html b/_modules/dftbplus_step/energy_parameters.html index 3e31eff..5cafd2d 100644 --- a/_modules/dftbplus_step/energy_parameters.html +++ b/_modules/dftbplus_step/energy_parameters.html @@ -7,7 +7,7 @@ - dftbplus_step.energy_parameters — DFTB+ Step 2024.7.30 documentation + dftbplus_step.energy_parameters — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/energy_step.html b/_modules/dftbplus_step/energy_step.html index 4bcda0e..401a115 100644 --- a/_modules/dftbplus_step/energy_step.html +++ b/_modules/dftbplus_step/energy_step.html @@ -7,7 +7,7 @@ - dftbplus_step.energy_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.energy_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/installer.html b/_modules/dftbplus_step/installer.html index 2034b88..5f64f5f 100644 --- a/_modules/dftbplus_step/installer.html +++ b/_modules/dftbplus_step/installer.html @@ -7,7 +7,7 @@ - dftbplus_step.installer — DFTB+ Step 2024.7.30 documentation + dftbplus_step.installer — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/optimization.html b/_modules/dftbplus_step/optimization.html index 82ab42c..b3d0228 100644 --- a/_modules/dftbplus_step/optimization.html +++ b/_modules/dftbplus_step/optimization.html @@ -7,7 +7,7 @@ - dftbplus_step.optimization — DFTB+ Step 2024.7.30 documentation + dftbplus_step.optimization — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/optimization_parameters.html b/_modules/dftbplus_step/optimization_parameters.html index 5ab8c91..75699a8 100644 --- a/_modules/dftbplus_step/optimization_parameters.html +++ b/_modules/dftbplus_step/optimization_parameters.html @@ -7,7 +7,7 @@ - dftbplus_step.optimization_parameters — DFTB+ Step 2024.7.30 documentation + dftbplus_step.optimization_parameters — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/optimization_step.html b/_modules/dftbplus_step/optimization_step.html index 69e5843..8e55df3 100644 --- a/_modules/dftbplus_step/optimization_step.html +++ b/_modules/dftbplus_step/optimization_step.html @@ -7,7 +7,7 @@ - dftbplus_step.optimization_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step.optimization_step — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/slako.html b/_modules/dftbplus_step/slako.html index f5c941b..8d75ac8 100644 --- a/_modules/dftbplus_step/slako.html +++ b/_modules/dftbplus_step/slako.html @@ -7,7 +7,7 @@ - dftbplus_step.slako — DFTB+ Step 2024.7.30 documentation + dftbplus_step.slako — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/tk_band_structure.html b/_modules/dftbplus_step/tk_band_structure.html index 5f79fc9..fa97830 100644 --- a/_modules/dftbplus_step/tk_band_structure.html +++ 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@@ - dftbplus_step.tk_energy — DFTB+ Step 2024.7.30 documentation + dftbplus_step.tk_energy — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/dftbplus_step/tk_optimization.html b/_modules/dftbplus_step/tk_optimization.html index 5bba537..942bcec 100644 --- a/_modules/dftbplus_step/tk_optimization.html +++ b/_modules/dftbplus_step/tk_optimization.html @@ -7,7 +7,7 @@ - dftbplus_step.tk_optimization — DFTB+ Step 2024.7.30 documentation + dftbplus_step.tk_optimization — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_modules/index.html b/_modules/index.html index 7d6d7f5..7112a82 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -7,7 +7,7 @@ - Overview: module code — DFTB+ Step 2024.7.30 documentation + Overview: module code — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/_sphinx_design_static/sphinx-design.min.css b/_sphinx_design_static/sphinx-design.min.css index a325746..860c36d 100644 --- a/_sphinx_design_static/sphinx-design.min.css +++ b/_sphinx_design_static/sphinx-design.min.css @@ -1 +1 @@ -.sd-bg-primary{background-color:var(--sd-color-primary) !important}.sd-bg-text-primary{color:var(--sd-color-primary-text) !important}button.sd-bg-primary:focus,button.sd-bg-primary:hover{background-color:var(--sd-color-primary-highlight) !important}a.sd-bg-primary:focus,a.sd-bg-primary:hover{background-color:var(--sd-color-primary-highlight) !important}.sd-bg-secondary{background-color:var(--sd-color-secondary) !important}.sd-bg-text-secondary{color:var(--sd-color-secondary-text) !important}button.sd-bg-secondary:focus,button.sd-bg-secondary:hover{background-color:var(--sd-color-secondary-highlight) 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basic theme. - * - * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS. - * :license: BSD, see LICENSE for details. - * */ /* -- main layout ----------------------------------------------------------- */ @@ -115,15 +108,11 @@ img { /* -- search page ----------------------------------------------------------- */ ul.search { - margin: 10px 0 0 20px; - padding: 0; + margin-top: 10px; } ul.search li { - padding: 5px 0 5px 20px; - background-image: url(file.png); - background-repeat: no-repeat; - background-position: 0 7px; + padding: 5px 0; } ul.search li a { diff --git a/_static/doctools.js b/_static/doctools.js index 4d67807..0398ebb 100644 --- a/_static/doctools.js +++ b/_static/doctools.js @@ -1,12 +1,5 @@ /* - * doctools.js - * ~~~~~~~~~~~ - * * Base JavaScript utilities for all Sphinx HTML documentation. - * - * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS. - * :license: BSD, see LICENSE for details. - * */ "use strict"; diff --git a/_static/documentation_options.js b/_static/documentation_options.js index afe073e..f60f03c 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: '2024.7.30', + VERSION: '2024.10.20', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/_static/language_data.js b/_static/language_data.js index 367b8ed..c7fe6c6 100644 --- a/_static/language_data.js +++ b/_static/language_data.js @@ -1,13 +1,6 @@ /* - * language_data.js - * ~~~~~~~~~~~~~~~~ - * * This script contains the language-specific data used by searchtools.js, * namely the list of stopwords, stemmer, scorer and splitter. - * - * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS. - * :license: BSD, see LICENSE for details. - * */ var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"]; diff --git a/_static/searchtools.js b/_static/searchtools.js index b08d58c..2c774d1 100644 --- a/_static/searchtools.js +++ b/_static/searchtools.js @@ -1,12 +1,5 @@ /* - * searchtools.js - * ~~~~~~~~~~~~~~~~ - * * Sphinx JavaScript utilities for the full-text search. - * - * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS. - * :license: BSD, see LICENSE for details. - * */ "use strict"; @@ -20,7 +13,7 @@ if (typeof Scorer === "undefined") { // and returns the new score. /* score: result => { - const [docname, title, anchor, descr, score, filename] = result + const [docname, title, anchor, descr, score, filename, kind] = result return score }, */ @@ -47,6 +40,14 @@ if (typeof Scorer === "undefined") { }; } +// Global search result kind enum, used by themes to style search results. +class SearchResultKind { + static get index() { return "index"; } + static get object() { return "object"; } + static get text() { return "text"; } + static get title() { return "title"; } +} + const _removeChildren = (element) => { while (element && element.lastChild) element.removeChild(element.lastChild); }; @@ -64,9 +65,13 @@ const _displayItem = (item, searchTerms, highlightTerms) => { const showSearchSummary = DOCUMENTATION_OPTIONS.SHOW_SEARCH_SUMMARY; const contentRoot = document.documentElement.dataset.content_root; - const [docName, title, anchor, descr, score, _filename] = item; + const [docName, title, anchor, descr, score, _filename, kind] = item; let listItem = document.createElement("li"); + // Add a class representing the item's type: + // can be used by a theme's CSS selector for styling + // See SearchResultKind for the class names. + listItem.classList.add(`kind-${kind}`); let requestUrl; let linkUrl; if (docBuilder === "dirhtml") { @@ -115,8 +120,10 @@ const _finishSearch = (resultCount) => { "Your search did not match any documents. Please make sure that all words are spelled correctly and that you've selected enough categories." ); else - Search.status.innerText = _( - "Search finished, found ${resultCount} page(s) matching the search query." + Search.status.innerText = Documentation.ngettext( + "Search finished, found one page matching the search query.", + "Search finished, found ${resultCount} pages matching the search query.", + resultCount, ).replace('${resultCount}', resultCount); }; const _displayNextItem = ( @@ -138,7 +145,7 @@ const _displayNextItem = ( else _finishSearch(resultCount); }; // Helper function used by query() to order search results. -// Each input is an array of [docname, title, anchor, descr, score, filename]. +// Each input is an array of [docname, title, anchor, descr, score, filename, kind]. // Order the results by score (in opposite order of appearance, since the // `_displayNextItem` function uses pop() to retrieve items) and then alphabetically. const _orderResultsByScoreThenName = (a, b) => { @@ -248,6 +255,7 @@ const Search = { searchSummary.classList.add("search-summary"); searchSummary.innerText = ""; const searchList = document.createElement("ul"); + searchList.setAttribute("role", "list"); searchList.classList.add("search"); const out = document.getElementById("search-results"); @@ -318,7 +326,7 @@ const Search = { const indexEntries = Search._index.indexentries; // Collect multiple result groups to be sorted separately and then ordered. - // Each is an array of [docname, title, anchor, descr, score, filename]. + // Each is an array of [docname, title, anchor, descr, score, filename, kind]. const normalResults = []; const nonMainIndexResults = []; @@ -337,6 +345,7 @@ const Search = { null, score + boost, filenames[file], + SearchResultKind.title, ]); } } @@ -354,6 +363,7 @@ const Search = { null, score, filenames[file], + SearchResultKind.index, ]; if (isMain) { normalResults.push(result); @@ -475,6 +485,7 @@ const Search = { descr, score, filenames[match[0]], + SearchResultKind.object, ]); }; Object.keys(objects).forEach((prefix) => @@ -585,6 +596,7 @@ const Search = { null, score, filenames[file], + SearchResultKind.text, ]); } return results; diff --git a/_static/sphinx-design.min.css b/_static/sphinx-design.min.css index a325746..860c36d 100644 --- a/_static/sphinx-design.min.css +++ b/_static/sphinx-design.min.css @@ -1 +1 @@ -.sd-bg-primary{background-color:var(--sd-color-primary) !important}.sd-bg-text-primary{color:var(--sd-color-primary-text) !important}button.sd-bg-primary:focus,button.sd-bg-primary:hover{background-color:var(--sd-color-primary-highlight) !important}a.sd-bg-primary:focus,a.sd-bg-primary:hover{background-color:var(--sd-color-primary-highlight) !important}.sd-bg-secondary{background-color:var(--sd-color-secondary) !important}.sd-bg-text-secondary{color:var(--sd-color-secondary-text) 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0, 0, 0.15);--sd-color-card-border: rgba(0, 0, 0, 0.125);--sd-color-card-border-hover: hsla(231, 99%, 66%, 1);--sd-color-card-background: transparent;--sd-color-card-text: inherit;--sd-color-card-header: transparent;--sd-color-card-footer: transparent;--sd-color-tabs-label-active: hsla(231, 99%, 66%, 1);--sd-color-tabs-label-hover: hsla(231, 99%, 66%, 1);--sd-color-tabs-label-inactive: hsl(0, 0%, 66%);--sd-color-tabs-underline-active: hsla(231, 99%, 66%, 1);--sd-color-tabs-underline-hover: rgba(178, 206, 245, 0.62);--sd-color-tabs-underline-inactive: transparent;--sd-color-tabs-overline: rgb(222, 222, 222);--sd-color-tabs-underline: rgb(222, 222, 222);--sd-fontsize-tabs-label: 1rem;--sd-fontsize-dropdown: inherit;--sd-fontsize-dropdown-title: 1rem;--sd-fontweight-dropdown-title: 700} diff --git a/api/dftbplus_step.html b/api/dftbplus_step.html index ec3efb9..f79856b 100644 --- a/api/dftbplus_step.html +++ b/api/dftbplus_step.html @@ -8,7 +8,7 @@ - dftbplus_step package — DFTB+ Step 2024.7.30 documentation + dftbplus_step package — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + @@ -1669,7 +1669,7 @@

Submodules
-dftbplus_step.metadata.metadata = {'computational models': {'DFTB': {'models': {'3ob': {'parameterizations': {'3ob': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-freq': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-hhmod': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-nhmod': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-ophyd': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'auorg': {'parameterizations': {'auorg': {'code': 'dftb+', 'elements': '1,6,7,8,16,79', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'borg': {'parameterizations': {'borg': {'code': 'dftb+', 'elements': '1,5', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'halorg': {'parameterizations': {'halorg': {'code': 'dftb+', 'elements': '1,6,7,8,9,15,16,17,35,53', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'matsci': {'parameterizations': {'magsil': {'code': 'dftb+', 'elements': '1,5,6,7,8,11,12,13,14,15,22,29', 'optimization': True, 'periodic': True, 'reactions': True}, 'matsci': {'code': 'dftb+', 'elements': '1,5,6,7,8,11,13,14,15,22,29', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'mio': {'parameterizations': {'chalc': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,33', 'optimization': True, 'periodic': True, 'reactions': True}, 'hyb': {'code': 'dftb+', 'elements': '1,6,7,8,14,15,16,31,33,47', 'optimization': True, 'periodic': True, 'reactions': True}, 'mio': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'miomod-hh': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'miomod-nh': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'tiorg': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,22', 'optimization': True, 'periodic': True, 'reactions': True}, 'trans3d': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,21,22,26,27,28', 'optimization': True, 'periodic': True, 'reactions': True}, 'znorg': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,30', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'pbc': {'parameterizations': {'pbc': {'code': 'dftb+', 'elements': '1,6,7,8,9,14', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'rare': {'parameterizations': {'rare': {'code': 'dftb+', 'elements': '7,31,63', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'siband': {'parameterizations': {'siband': {'code': 'dftb+', 'elements': '1,8,14', 'optimization': True, 'periodic': True, 'reactions': True}}}}}, 'xTB': {'models': {'GFN1': {'parameterizations': {'GFN1': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'GFN2': {'parameterizations': {'GFN2': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'IPEA1': {'parameterizations': {'IPEA1': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}}}}, 'results': {'#_primitive_cells': {'calculation': ['energy', 'optimization'], 'description': 'The number of primitive cells in the unit cell', 'dimensionality': 'scalar', 'type': 'integer'}, 'Z': {'calculation': ['energy', 'optimization'], 'description': 'The number of empirical formula u its in the system', 'dimensionality': 'scalar', 'type': 'integer'}, 'atomic_dipole_moment': {'calculation': ['energy', 'optimization'], 'description': 'The dipole moments of the atoms', 'dimensionality': [3, 'natoms'], 'type': 'float'}, 'cell_volume': {'calculation': ['energy', 'optimization'], 'description': 'The volume of the unit cell', 'dimensionality': 'scalar', 'property': 'unit cell volume', 'type': 'float', 'units': 'Å^3'}, 'dipole_moments': {'calculation': ['energy', 'optimization'], 'description': 'The dipole moments of the system', 'dimensionality': [3, 'nspins'], 'type': 'float'}, 'eigenvalues': {'calculation': ['energy', 'optimization'], 'description': 'The eigenvalues', 'dimensionality': ['norbitals'], 'type': 'float', 'units': 'E_h'}, 'empirical_formula': {'calculation': ['energy', 'optimization'], 'description': 'The empirical formula of the system', 'dimensionality': 'scalar', 'type': 'string'}, 'energy of formation': {'calculation': ['energy', 'optimization'], 'description': 'The energy of formation', 'dimensionality': 'scalar', 'property': 'energy of formation#DFTB+#{model}', 'type': 'float', 'units': 'kJ/mol'}, 'energy_per_formula_unit': {'calculation': ['energy', 'optimization'], 'description': 'The energy per empirical formula unit', 'dimensionality': 'scalar', 'property': 'total energy per formula unit#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}, 'extrapolated0_energy': {'calculation': ['energy', 'optimization'], 'description': 'The energy extrapolated to no smearing', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'fermi_level': {'calculation': ['energy', 'optimization'], 'description': 'The Fermi level', 'dimensionality': 'scalar', 'property': 'Fermi level#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}, 'filling': {'calculation': ['energy', 'optimization'], 'description': 'The orbital occupancy', 'dimensionality': ['norbitals'], 'type': 'float'}, 'forcerelated_energy': {'calculation': ['energy', 'optimization'], 'description': 'The force-related energy', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'forces': {'calculation': ['optimization'], 'description': 'The forces on the atoms', 'dimensionality': [3, 'natoms'], 'type': 'float', 'units': 'E_h/bohr'}, 'formula': {'calculation': ['energy', 'optimization'], 'description': 'The chemical formula of the system', 'dimensionality': 'scalar', 'type': 'string'}, 'gross_atomic_charges': {'calculation': ['energy', 'optimization'], 'description': 'The charges on the atoms', 'dimensionality': ['natoms'], 'type': 'float'}, 'gross_atomic_spins': {'calculation': ['energy', 'optimization'], 'description': 'The spins on the atoms', 'dimensionality': ['natoms'], 'type': 'float'}, 'mermin_energy': {'calculation': ['energy', 'optimization'], 'description': 'The Mermin energy', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'number_of_electrons': {'calculation': ['energy', 'optimization'], 'description': 'The number of electrons', 'dimensionality': [2], 'type': 'float'}, 'orbital_charges': {'calculation': ['energy', 'optimization'], 'description': 'The orbital charges', 'dimensionality': ['natoms', 'natoms'], 'type': 'float'}, 'scaled_dipole': {'calculation': ['energy', 'optimization'], 'description': 'The scaled dipole moments of the system', 'dimensionality': [3, 'nspins'], 'type': 'float'}, 'stress': {'calculation': ['energy', 'optimization'], 'description': 'The stress', 'dimensionality': [3, 3], 'type': 'float', 'units': 'Å^3'}, 'total_energy': {'calculation': ['energy', 'optimization'], 'description': 'The total energy', 'dimensionality': 'scalar', 'property': 'total energy#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}}}#
+dftbplus_step.metadata.metadata = {'computational models': {'DFTB': {'models': {'3ob': {'parameterizations': {'3ob': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-freq': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-hhmod': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-nhmod': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}, '3ob-ophyd': {'code': 'dftb+', 'elements': '1,6,7,8,9,11,12,15,16,17,19,20,30,35,53', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'auorg': {'parameterizations': {'auorg': {'code': 'dftb+', 'elements': '1,6,7,8,16,79', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'borg': {'parameterizations': {'borg': {'code': 'dftb+', 'elements': '1,5', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'halorg': {'parameterizations': {'halorg': {'code': 'dftb+', 'elements': '1,6,7,8,9,15,16,17,35,53', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'matsci': {'parameterizations': {'magsil': {'code': 'dftb+', 'elements': '1,5,6,7,8,11,12,13,14,15,22,29', 'optimization': True, 'periodic': True, 'reactions': True}, 'matsci': {'code': 'dftb+', 'elements': '1,5,6,7,8,11,13,14,15,22,29', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'mio': {'parameterizations': {'chalc': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,33', 'optimization': True, 'periodic': True, 'reactions': True}, 'hyb': {'code': 'dftb+', 'elements': '1,6,7,8,14,15,16,31,33,47', 'optimization': True, 'periodic': True, 'reactions': True}, 'mio': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'miomod-hh': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'miomod-nh': {'code': 'dftb+', 'elements': '1,6,7,8,15,16', 'optimization': True, 'periodic': True, 'reactions': True}, 'tiorg': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,22', 'optimization': True, 'periodic': True, 'reactions': True}, 'trans3d': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,21,22,26,27,28', 'optimization': True, 'periodic': True, 'reactions': True}, 'znorg': {'code': 'dftb+', 'elements': '1,6,7,8,15,16,30', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'pbc': {'parameterizations': {'pbc': {'code': 'dftb+', 'elements': '1,6,7,8,9,14', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'rare': {'parameterizations': {'rare': {'code': 'dftb+', 'elements': '7,31,63', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'siband': {'parameterizations': {'siband': {'code': 'dftb+', 'elements': '1,8,14', 'optimization': True, 'periodic': True, 'reactions': True}}}}}, 'xTB': {'models': {'GFN1': {'parameterizations': {'GFN1': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'GFN2': {'parameterizations': {'GFN2': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}, 'IPEA1': {'parameterizations': {'IPEA1': {'code': 'dftb+', 'elements': '1-86', 'optimization': True, 'periodic': True, 'reactions': True}}}}}}, 'results': {'#_primitive_cells': {'calculation': ['energy', 'optimization'], 'description': 'The number of primitive cells in the unit cell', 'dimensionality': 'scalar', 'type': 'integer'}, 'Z': {'calculation': ['energy', 'optimization'], 'description': 'The number of empirical formula u its in the system', 'dimensionality': 'scalar', 'type': 'integer'}, 'atomic_dipole_moment': {'calculation': ['energy', 'optimization'], 'description': 'The dipole moments of the atoms', 'dimensionality': [3, 'natoms'], 'type': 'float'}, 'cell_volume': {'calculation': ['energy', 'optimization'], 'description': 'The volume of the unit cell', 'dimensionality': 'scalar', 'property': 'unit cell volume', 'type': 'float', 'units': 'Å^3'}, 'dipole_moments': {'calculation': ['energy', 'optimization'], 'description': 'The dipole moments of the system', 'dimensionality': [3, 'nspins'], 'type': 'float'}, 'eigenvalues': {'calculation': ['energy', 'optimization'], 'description': 'The eigenvalues', 'dimensionality': ['norbitals'], 'type': 'float', 'units': 'E_h'}, 'empirical_formula': {'calculation': ['energy', 'optimization'], 'description': 'The empirical formula of the system', 'dimensionality': 'scalar', 'type': 'string'}, 'energy': {'description': 'electronic energy', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'energy of formation': {'calculation': ['energy', 'optimization'], 'description': 'The energy of formation', 'dimensionality': 'scalar', 'property': 'energy of formation#DFTB+#{model}', 'type': 'float', 'units': 'kJ/mol'}, 'energy_per_formula_unit': {'calculation': ['energy', 'optimization'], 'description': 'The energy per empirical formula unit', 'dimensionality': 'scalar', 'property': 'total energy per formula unit#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}, 'extrapolated0_energy': {'calculation': ['energy', 'optimization'], 'description': 'The energy extrapolated to no smearing', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'fermi_level': {'calculation': ['energy', 'optimization'], 'description': 'The Fermi level', 'dimensionality': 'scalar', 'property': 'Fermi level#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}, 'filling': {'calculation': ['energy', 'optimization'], 'description': 'The orbital occupancy', 'dimensionality': ['norbitals'], 'type': 'float'}, 'forcerelated_energy': {'calculation': ['energy', 'optimization'], 'description': 'The force-related energy', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'forces': {'calculation': ['energy', 'optimization'], 'description': 'The forces on the atoms', 'dimensionality': [3, 'natoms'], 'type': 'float', 'units': 'E_h/bohr'}, 'formula': {'calculation': ['energy', 'optimization'], 'description': 'The chemical formula of the system', 'dimensionality': 'scalar', 'type': 'string'}, 'gradients': {'description': 'gradients on the atoms', 'dimensionality': [3, 'n_atoms'], 'type': 'float', 'units': 'E_h/Å'}, 'gross_atomic_charges': {'calculation': ['energy', 'optimization'], 'description': 'The charges on the atoms', 'dimensionality': ['natoms'], 'type': 'float'}, 'gross_atomic_spins': {'calculation': ['energy', 'optimization'], 'description': 'The spins on the atoms', 'dimensionality': ['natoms'], 'type': 'float'}, 'mermin_energy': {'calculation': ['energy', 'optimization'], 'description': 'The Mermin energy', 'dimensionality': 'scalar', 'type': 'float', 'units': 'E_h'}, 'model': {'description': 'The model string', 'dimensionality': 'scalar', 'type': 'string'}, 'number_of_electrons': {'calculation': ['energy', 'optimization'], 'description': 'The number of electrons', 'dimensionality': [2], 'type': 'float'}, 'orbital_charges': {'calculation': ['energy', 'optimization'], 'description': 'The orbital charges', 'dimensionality': ['natoms', 'natoms'], 'type': 'float'}, 'scaled_dipole': {'calculation': ['energy', 'optimization'], 'description': 'The scaled dipole moments of the system', 'dimensionality': [3, 'nspins'], 'type': 'float'}, 'stress': {'calculation': ['energy', 'optimization'], 'description': 'The stress', 'dimensionality': [3, 3], 'type': 'float', 'units': 'Å^3'}, 'total_energy': {'calculation': ['energy', 'optimization'], 'description': 'The total energy', 'dimensionality': 'scalar', 'property': 'total energy#DFTB+#{model}', 'type': 'float', 'units': 'E_h'}}}#

Properties that DFTB+ produces, depending on the type of calculation.

diff --git a/api/index.html b/api/index.html index cac0839..6873aea 100644 --- a/api/index.html +++ b/api/index.html @@ -8,7 +8,7 @@ - API Documentation — DFTB+ Step 2024.7.30 documentation + API Documentation — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/api/modules.html b/api/modules.html index 3477921..c09e8f4 100644 --- a/api/modules.html +++ b/api/modules.html @@ -8,7 +8,7 @@ - dftbplus_step — DFTB+ Step 2024.7.30 documentation + dftbplus_step — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/authors.html b/authors.html index c25005e..be86338 100644 --- a/authors.html +++ b/authors.html @@ -8,7 +8,7 @@ - Credits — DFTB+ Step 2024.7.30 documentation + Credits — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/developer_guide/contributing.html b/developer_guide/contributing.html index ec71766..8fc390f 100644 --- a/developer_guide/contributing.html +++ b/developer_guide/contributing.html @@ -8,7 +8,7 @@ - Contributing — DFTB+ Step 2024.7.30 documentation + Contributing — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/developer_guide/index.html b/developer_guide/index.html index 20e05dd..21cdad4 100644 --- a/developer_guide/index.html +++ b/developer_guide/index.html @@ -8,7 +8,7 @@ - Developer Documentation — DFTB+ Step 2024.7.30 documentation + Developer Documentation — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/developer_guide/installation.html b/developer_guide/installation.html index 6753a35..b13fd5c 100644 --- a/developer_guide/installation.html +++ b/developer_guide/installation.html @@ -8,7 +8,7 @@ - Installation — DFTB+ Step 2024.7.30 documentation + Installation — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/developer_guide/readme.html b/developer_guide/readme.html index 2538cdc..18bb677 100644 --- a/developer_guide/readme.html +++ b/developer_guide/readme.html @@ -8,7 +8,7 @@ - DFTB+ Step — DFTB+ Step 2024.7.30 documentation + DFTB+ Step — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/developer_guide/usage.html b/developer_guide/usage.html index 4f1a74a..ea40863 100644 --- a/developer_guide/usage.html +++ b/developer_guide/usage.html @@ -8,7 +8,7 @@ - Usage — DFTB+ Step 2024.7.30 documentation + Usage — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/genindex.html b/genindex.html index 47aefb3..7988bcb 100644 --- a/genindex.html +++ b/genindex.html @@ -7,7 +7,7 @@ - Index — DFTB+ Step 2024.7.30 documentation + Index — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/getting_started/index.html b/getting_started/index.html index fc6aa5e..8061d02 100644 --- a/getting_started/index.html +++ b/getting_started/index.html @@ -8,7 +8,7 @@ - Getting Started — DFTB+ Step 2024.7.30 documentation + Getting Started — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/history.html b/history.html index f3e8bc2..815008d 100644 --- a/history.html +++ b/history.html @@ -8,7 +8,7 @@ - History — DFTB+ Step 2024.7.30 documentation + History — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + @@ -512,6 +512,13 @@

History#

+
+
2024.10.20 – Added the standard results for drivers
    +

  • Added the standard results – energy, gradients, and model – that can be written +to Results.json for drivers like Structure Step and Thermochemistry Step.

    • +
+
+

2024.7.30 – Fix: the Docker build needed updating for changes in SEAMM

2024.7.29 – Bugfix: initial version of dftbplus.ini
    diff --git a/index.html b/index.html index 5b6a985..64f0189 100644 --- a/index.html +++ b/index.html @@ -8,7 +8,7 @@ - DFTB+ Step — DFTB+ Step 2024.7.30 documentation + DFTB+ Step — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/objects.inv b/objects.inv index 98d1887..ca71efe 100644 Binary files a/objects.inv and b/objects.inv differ diff --git a/py-modindex.html b/py-modindex.html index 568bfae..85e5835 100644 --- a/py-modindex.html +++ b/py-modindex.html @@ -7,7 +7,7 @@ - Python Module Index — DFTB+ Step 2024.7.30 documentation + Python Module Index — DFTB+ Step 2024.10.20 documentation @@ -29,7 +29,7 @@ - + @@ -45,8 +45,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/search.html b/search.html index 005693f..c00a9c3 100644 --- a/search.html +++ b/search.html @@ -6,7 +6,7 @@ - Search - DFTB+ Step 2024.7.30 documentation + Search - DFTB+ Step 2024.10.20 documentation @@ -28,7 +28,7 @@ - + @@ -44,8 +44,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/searchindex.js b/searchindex.js index b639641..334d818 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"2020.12.2 (2 December 2020)": [[10, "december-2020"]], "2021.2.10 (10 February 2021)": [[10, "february-2021"]], "2021.2.3 (3 February 2021)": [[10, "id1"]], "API Documentation": [[1, null]], "Contributing": [[4, null]], "Contributors": [[3, "contributors"]], "Credits": [[3, null], [7, "credits"]], "DFTB+ Recipes": [[13, null]], "DFTB+ Step": [[7, null], [11, null]], "Description": [[7, "description"]], "Developer Documentation": [[5, null]], "Development Lead": [[3, "development-lead"]], "Features": [[7, "features"]], "Fix Bugs": [[4, "fix-bugs"]], "From sources": [[6, "from-sources"]], "Get Started!": [[4, "get-started"]], "Getting Started": [[9, null]], "History": [[10, null]], "Implement 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70e6d37..5395000 100644 --- a/user_guide/index.html +++ b/user_guide/index.html @@ -8,7 +8,7 @@ - User Guide — DFTB+ Step 2024.7.30 documentation + User Guide — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/user_guide/recipes/index.html b/user_guide/recipes/index.html index 83d881d..5813044 100644 --- a/user_guide/recipes/index.html +++ b/user_guide/recipes/index.html @@ -8,7 +8,7 @@ - DFTB+ Recipes — DFTB+ Step 2024.7.30 documentation + DFTB+ Recipes — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/user_guide/recipes/recipe_1.html b/user_guide/recipes/recipe_1.html index 8e7a029..6deaf3e 100644 --- a/user_guide/recipes/recipe_1.html +++ b/user_guide/recipes/recipe_1.html @@ -8,7 +8,7 @@ - Recipe 1: First Calculation with DFTB+ in SEAMM — DFTB+ Step 2024.7.30 documentation + Recipe 1: First Calculation with DFTB+ in SEAMM — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/user_guide/recipes/recipe_1_extended.html b/user_guide/recipes/recipe_1_extended.html index a9c4f3e..e078bd3 100644 --- a/user_guide/recipes/recipe_1_extended.html +++ b/user_guide/recipes/recipe_1_extended.html @@ -8,7 +8,7 @@ - Recipe 1 extended: More flexible, useful workflows — DFTB+ Step 2024.7.30 documentation + Recipe 1 extended: More flexible, useful workflows — DFTB+ Step 2024.10.20 documentation @@ -30,7 +30,7 @@ - + @@ -46,8 +46,8 @@ })(window,document,'script','dataLayer','GTM-PQXXTJ2'); - - + + diff --git a/user_guide/recipes/recipe_2.html b/user_guide/recipes/recipe_2.html index 2f4eae7..1b5c8b2 100644 --- a/user_guide/recipes/recipe_2.html +++ b/user_guide/recipes/recipe_2.html @@ -8,7 +8,7 @@ - Recipe 2: Band structure, DOS and PDOS in SEAMM — DFTB+ Step 2024.7.30 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