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materialdigital · May 1, 2024 · 047c407 · 047c407
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diff --git 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: bd87e4acceb48863752f4418652341f3
+config: 95912275f12b232333276eea3282d9f3
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/README.html b/README.html
@@ -8,7 +8,7 @@
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
-    <title>Quantum Espresso Workflow &#8212; ADIS2023</title>
+    <title>ADIS 2023 &#8212; ADIS2023</title>
 
 
 
@@ -151,8 +151,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -173,7 +173,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1 current active">
                 <a class="reference internal" href="#">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>
@@ -309,9 +309,7 @@
   </button>
 `);
 </script>
-<label class="sidebar-toggle secondary-toggle btn btn-sm" for="__secondary"title="Toggle secondary sidebar" data-bs-placement="bottom" data-bs-toggle="tooltip">
-    <span class="fa-solid fa-list"></span>
-</label>
+
 </div></div>
 
     </div>
@@ -322,19 +320,11 @@
 
 
 <div id="jb-print-docs-body" class="onlyprint">
-    <h1>Quantum Espresso Workflow</h1>
+    <h1>ADIS 2023</h1>
     <!-- Table of contents -->
     <div id="print-main-content">
         <div id="jb-print-toc">
 
-            <div>
-                <h2> Contents </h2>
-            </div>
-            <nav aria-label="Page">
-                <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#explanation">Explanation</a></li>
-</ul>
-            </nav>
         </div>
     </div>
 </div>
@@ -344,23 +334,9 @@ <h2> Contents </h2>
 <div id="searchbox"></div>
                 <article class="bd-article">
 
-  <section class="tex2jax_ignore mathjax_ignore" id="quantum-espresso-workflow">
-<h1>Quantum Espresso Workflow<a class="headerlink" href="#quantum-espresso-workflow" title="Link to this heading">#</a></h1>
-<p>The structure optimization of an Aluminium bulk structure followed by the calculation of the bulk modulus by computing the energy for different volumes is implemented in three different workflow frameworks, <a class="reference external" href="https://aiida.net">Aiida</a>, <a class="reference external" href="https://materialsproject.github.io/jobflow/">jobflow</a> and <a class="reference external" href="https://pyiron.org">pyiron_base</a>.</p>
-<p>Test it on: <a class="reference external" href="https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD"><img alt="Binder" src="https://mybinder.org/badge_logo.svg" /></a></p>
-<section id="explanation">
-<h2>Explanation<a class="headerlink" href="#explanation" title="Link to this heading">#</a></h2>
-<ul class="simple">
-<li><p><code class="docutils literal notranslate"><span class="pre">adis_tools</span></code> - quantum espresso parser independent of the workflow frameworks.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">aiida_qe_basic</span></code> - simple Aiida interface.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">espresso/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF</span></code> - This is the pseudo potential for qunatum espresso. By placing it in <code class="docutils literal notranslate"><span class="pre">~/espresso/pseudo</span></code>, it is automatically detected by quantum espresso.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">aiida.ipynb</span></code> - workflow implemented in <a class="reference external" href="https://aiida.net">Aiida</a></p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">environment.yml</span></code> - Conda environment to define the dependencies.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">jobflow.ipynb</span></code> - workflow implemented in <a class="reference external" href="https://materialsproject.github.io/jobflow/">jobflow</a></p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">postBuild</span></code> - script to install <code class="docutils literal notranslate"><span class="pre">aiida_qe_basic</span></code> in the mybinder environment.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">pyiron_base.ipynb</span></code> - workflow implemented in <a class="reference external" href="https://pyiron.org">pyiron_base</a></p></li>
-</ul>
-</section>
+  <section class="tex2jax_ignore mathjax_ignore" id="adis-2023">
+<h1>ADIS 2023<a class="headerlink" href="#adis-2023" title="Link to this heading">#</a></h1>
+<p>As part of the <a class="reference external" href="https://www.mpie.de/4902385/adis2023">Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop</a> the developers of the workflow frameworks <a class="reference external" href="https://aiida.net">Aiida</a>, <a class="reference external" href="https://materialsproject.github.io/jobflow/">jobflow</a>, <a class="reference external" href="https://pyiron.org">pyiron</a> and <a class="reference external" href="https://simstack.readthedocs.io">simstack</a> met and discussded their frameworks. During these discussions it became clear that while the naming and the extend of the implementation of certain components differ, there were also large number of similarities. To enable a more direct comparison of the different frameworks, the same workflow was implemented in all four workflow frameworks. These implementations are shared in this <a class="reference external" href="https://github.com/materialdigital/ADIS2023">repository</a> and are rendered as a <a class="reference external" href="https://materialdigital.github.io/ADIS2023">jupyter book website</a>. The examples can even be executed directly in the web browser using <a class="reference external" href="https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD">mybinder</a>.</p>
 <div class="toctree-wrapper compound">
 </div>
 </section>
@@ -411,20 +387,7 @@ <h2>Explanation<a class="headerlink" href="#explanation" title="Link to this hea
 
 
 
-                <div class="bd-sidebar-secondary bd-toc"><div class="sidebar-secondary-items sidebar-secondary__inner">
-
-
-  <div class="sidebar-secondary-item">
-  <div class="page-toc tocsection onthispage">
-    <i class="fa-solid fa-list"></i> Contents
-  </div>
-  <nav class="bd-toc-nav page-toc">
-    <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#explanation">Explanation</a></li>
-</ul>
-  </nav></div>
-
-</div></div>
+                <div class="bd-sidebar-secondary bd-toc"></div>
 
 
           </div>

diff --git a/_sources/README.md b/_sources/README.md
@@ -1,14 +1,2 @@
-# Quantum Espresso Workflow
-The structure optimization of an Aluminium bulk structure followed by the calculation of the bulk modulus by computing the energy for different volumes is implemented in three different workflow frameworks, [Aiida](https://aiida.net), [jobflow](https://materialsproject.github.io/jobflow/) and [pyiron_base](https://pyiron.org). 
-
-Test it on: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD)
-
-## Explanation 
-* `adis_tools` - quantum espresso parser independent of the workflow frameworks. 
-* `aiida_qe_basic` - simple Aiida interface.
-* `espresso/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF` - This is the pseudo potential for qunatum espresso. By placing it in `~/espresso/pseudo`, it is automatically detected by quantum espresso.
-* `aiida.ipynb` - workflow implemented in [Aiida](https://aiida.net)
-* `environment.yml` - Conda environment to define the dependencies.
-* `jobflow.ipynb` - workflow implemented in [jobflow](https://materialsproject.github.io/jobflow/)
-* `postBuild` - script to install `aiida_qe_basic` in the mybinder environment.
-* `pyiron_base.ipynb` - workflow implemented in [pyiron_base](https://pyiron.org) 
+# ADIS 2023
+As part of the [Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop](https://www.mpie.de/4902385/adis2023) the developers of the workflow frameworks [Aiida](https://aiida.net), [jobflow](https://materialsproject.github.io/jobflow/), [pyiron](https://pyiron.org) and [simstack](https://simstack.readthedocs.io) met and discussded their frameworks. During these discussions it became clear that while the naming and the extend of the implementation of certain components differ, there were also large number of similarities. To enable a more direct comparison of the different frameworks, the same workflow was implemented in all four workflow frameworks. These implementations are shared in this [repository](https://github.com/materialdigital/ADIS2023) and are rendered as a [jupyter book website](https://materialdigital.github.io/ADIS2023). The examples can even be executed directly in the web browser using [mybinder](https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD). 
diff --git a/_static/adislogo.png b/_static/adislogo.png
diff --git a/_static/logo_dark.png b/_static/logo_dark.png
diff --git a/aiida.html b/aiida.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/book/challenges.html b/book/challenges.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="../_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="../_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="../_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="../_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="../README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/book/conclusion.html b/book/conclusion.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="../_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="../_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="../_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="../_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="../README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/book/introduction.html b/book/introduction.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="../_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="../_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="../_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="../_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="../README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/challenges.html b/challenges.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/conclusion.html b/conclusion.html
@@ -149,8 +149,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -171,7 +171,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/genindex.html b/genindex.html
@@ -149,8 +149,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -171,7 +171,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/introduction.html b/introduction.html
@@ -61,7 +61,7 @@
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
     <link rel="next" title="Challenges for workflow frameworks" href="challenges.html" />
-    <link rel="prev" title="Quantum Espresso Workflow" href="README.html" />
+    <link rel="prev" title="ADIS 2023" href="README.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
   </head>
@@ -150,8 +150,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>
@@ -374,7 +374,7 @@ <h1>Introduction<a class="headerlink" href="#introduction" title="Link to this h
       <i class="fa-solid fa-angle-left"></i>
       <div class="prev-next-info">
         <p class="prev-next-subtitle">previous</p>
-        <p class="prev-next-title">Quantum Espresso Workflow</p>
+        <p class="prev-next-title">ADIS 2023</p>
       </div>
     </a>
     <a class="right-next"

diff --git a/jobflow.html b/jobflow.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/objects.inv b/objects.inv
diff --git a/pyiron_base.html b/pyiron_base.html
@@ -150,8 +150,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -172,7 +172,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/search.html b/search.html
@@ -151,8 +151,8 @@
 
 
 
-    <img src="_static/logo_dark.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
-    <script>document.write(`<img src="_static/logo_dark.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
+    <img src="_static/adislogo.png" class="logo__image only-light" alt="ADIS2023 - Home"/>
+    <script>document.write(`<img src="_static/adislogo.png" class="logo__image only-dark" alt="ADIS2023 - Home"/>`);</script>
 
 
 </a></div>
@@ -173,7 +173,7 @@
         <ul class="nav bd-sidenav bd-sidenav__home-link">
             <li class="toctree-l1">
                 <a class="reference internal" href="README.html">
-                    Quantum Espresso Workflow
+                    ADIS 2023
                 </a>
             </li>
         </ul>

diff --git a/searchindex.js b/searchindex.js