From 85553547ea6bea983afab2f800ccb6f0c6a15b26 Mon Sep 17 00:00:00 2001
From: github-actions <github-action@users.noreply.github.com>
Date: Mon, 28 Aug 2023 18:09:28 +0000
Subject: [PATCH] deploy: d58e5221aff6fc2f0c439df9a52d8b96bb767b79

---
 .doctrees/ProLIF.doctree        | Bin 12131 -> 12125 bytes
 .doctrees/environment.pickle    | Bin 2716801 -> 2724067 bytes
 .doctrees/mdakits.doctree       | Bin 32013 -> 32007 bytes
 ProLIF.html                     |  18 +++---
 _sources/ProLIF.rst.txt         |   2 +-
 _sources/mdakits.rst.txt        |  94 ++++++++++++++++----------------
 about.html                      |   4 +-
 hole2-mdakit.html               |  16 +++---
 lipyds.html                     |  16 +++---
 mdachecker.html                 |  18 +++---
 mdacli.html                     |  16 +++---
 mdakits.html                    |  54 +++++++++---------
 openmm-mdanalysis-reporter.html |  20 +++----
 propkatraj.html                 |  16 +++---
 searchindex.js                  |   2 +-
 15 files changed, 138 insertions(+), 138 deletions(-)

diff --git a/.doctrees/ProLIF.doctree b/.doctrees/ProLIF.doctree
index 6c2baf28ba7b8f7e29d454bfae99ad256b7e2b9c..781bf94b8544fbd1d1247c75560ae9432d87b661 100644
GIT binary patch
delta 94
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delta 85
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diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index fa7a7d9bdea3d0006c25d29e0bed46cdeeb391ab..e2895f1b495a32f340c3b18ce736978b2c0cec39 100644
GIT binary patch
delta 148239
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diff --git a/.doctrees/mdakits.doctree b/.doctrees/mdakits.doctree
index bebbd1e174fd9d20d52946c1812e5edfcf26fb49..95757525a26fff08cc9647289bce2aaf2a7bed74 100644
GIT binary patch
delta 4394
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delta 4622
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diff --git a/ProLIF.html b/ProLIF.html
index edd254e3..fd16f047 100644
--- a/ProLIF.html
+++ b/ProLIF.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="propkatraj" href="propkatraj.html" />
-    <link rel="prev" title="lipyds" href="lipyds.html" /> 
+    <link rel="next" title="lipyds" href="lipyds.html" />
+    <link rel="prev" title="mdachecker" href="mdachecker.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -52,16 +52,16 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="reference internal" href="mdakits.html">Registry of MDAnalysis Toolkits (MDAKits)</a><ul class="current">
-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
+<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="#">ProLIF</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#installation-instructions">Installation instructions</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
+<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
 <li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
-<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="mdacli.html">mdacli</a></li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -109,7 +109,7 @@
 <div class="line">* <a class="reference external" href="https://zenodo.org/record/7332369">https://zenodo.org/record/7332369</a></div>
 </div>
 <div class="line">🧪 <strong>Tests (latest):</strong> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a></div>
-<div class="line">🧪 <strong>Tests (develop):</strong> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></div>
+<div class="line">🧪 <strong>Tests (develop):</strong> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/develop-failed-red.svg" /></a></div>
 <div class="line"><strong>Description:</strong></div>
 <div class="line"><em>Interaction Fingerprints for protein-ligand complexes and more</em></div>
 </div>
@@ -131,8 +131,8 @@ <h2>Installation instructions<a class="headerlink" href="#installation-instructi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="lipyds.html" class="btn btn-neutral float-left" title="lipyds" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="propkatraj.html" class="btn btn-neutral float-right" title="propkatraj" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="mdachecker.html" class="btn btn-neutral float-left" title="mdachecker" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="lipyds.html" class="btn btn-neutral float-right" title="lipyds" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/_sources/ProLIF.rst.txt b/_sources/ProLIF.rst.txt
index ff4d95ae..fd0dfb98 100644
--- a/_sources/ProLIF.rst.txt
+++ b/_sources/ProLIF.rst.txt
@@ -39,7 +39,7 @@ The source code of ProLIF can be installed using the following:
    :alt: ProLIF develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |ProLIF_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
+.. |ProLIF_develop| image:: https://img.shields.io/badge/develop-failed-red.svg
    :alt: ProLIF develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
diff --git a/_sources/mdakits.rst.txt b/_sources/mdakits.rst.txt
index d914d779..28563755 100644
--- a/_sources/mdakits.rst.txt
+++ b/_sources/mdakits.rst.txt
@@ -16,74 +16,82 @@ Each of the MDAKits in the following table links to a page with more details abo
       - Keywords
       - Authors
       - CI badges
-    * - :ref:`lipyds`
-      - lipids, membranes
-      - lilyminium
-      - |lipyds_latest| |lipyds_develop|
+    * - :ref:`openmm-mdanalysis-reporter`
+      - OpenMM, Reporters
+      - `openmm-mdanalysis-reporter authors`_
+      - |openmm-mdanalysis-reporter_latest| |openmm-mdanalysis-reporter_develop|
+    * - :ref:`mdachecker`
+      - structure analysis, conformation checks
+      - IAlibay
+      - |mdachecker_latest| |mdachecker_develop|
     * - :ref:`ProLIF`
       - drug-design, cheminformatics, molecular-dynamics
       - Cédric Bouysset
       - |ProLIF_latest| |ProLIF_develop|
-    * - :ref:`propkatraj`
-      - pKa, protein
-      - `propkatraj authors`_
-      - |propkatraj_latest| |propkatraj_develop|
+    * - :ref:`lipyds`
+      - lipids, membranes
+      - lilyminium
+      - |lipyds_latest| |lipyds_develop|
     * - :ref:`hole2-mdakit`
       - pores, ion channels, transporters, HOLE
       - `hole2-mdakit authors`_
       - |hole2-mdakit_latest| |hole2-mdakit_develop|
-    * - :ref:`mdachecker`
-      - structure analysis, conformation checks
-      - IAlibay
-      - |mdachecker_latest| |mdachecker_develop|
+    * - :ref:`propkatraj`
+      - pKa, protein
+      - `propkatraj authors`_
+      - |propkatraj_latest| |propkatraj_develop|
     * - :ref:`mdacli`
       - command line interface, molecular-dynamics
       - `mdacli authors`_
       - |mdacli_latest| |mdacli_develop|
-    * - :ref:`openmm-mdanalysis-reporter`
-      - OpenMM, Reporters
-      - `openmm-mdanalysis-reporter authors`_
-      - |openmm-mdanalysis-reporter_latest| |openmm-mdanalysis-reporter_develop|
 
 
 .. toctree::
    :maxdepth: 1
    :hidden:
 
-   lipyds
+   openmm-mdanalysis-reporter
+   mdachecker
    ProLIF
-   propkatraj
+   lipyds
    hole2-mdakit
-   mdachecker
+   propkatraj
    mdacli
-   openmm-mdanalysis-reporter
 
 
-.. |lipyds_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
-   :alt: lipyds develop CI status
+.. _`openmm-mdanalysis-reporter authors`:
+   https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/AUTHORS.md
+
+.. |openmm-mdanalysis-reporter_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
+   :alt: openmm-mdanalysis-reporter develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |lipyds_develop| image:: https://img.shields.io/badge/develop-unavailable-inactive.svg
-   :alt: lipyds develop CI status
+.. |openmm-mdanalysis-reporter_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
+   :alt: openmm-mdanalysis-reporter develop CI status
+   :target: https://github.com/MDAnalysis/MDAKits/actions
+
+.. |mdachecker_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
+   :alt: mdachecker develop CI status
+   :target: https://github.com/MDAnalysis/MDAKits/actions
+
+.. |mdachecker_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
+   :alt: mdachecker develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
 .. |ProLIF_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
    :alt: ProLIF develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |ProLIF_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
+.. |ProLIF_develop| image:: https://img.shields.io/badge/develop-failed-red.svg
    :alt: ProLIF develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. _`propkatraj authors`:
-   https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS
-
-.. |propkatraj_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
-   :alt: propkatraj develop CI status
+.. |lipyds_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
+   :alt: lipyds develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |propkatraj_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
-   :alt: propkatraj develop CI status
+.. |lipyds_develop| image:: https://img.shields.io/badge/develop-unavailable-inactive.svg
+   :alt: lipyds develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
 .. _`hole2-mdakit authors`:
@@ -97,12 +105,15 @@ Each of the MDAKits in the following table links to a page with more details abo
    :alt: hole2-mdakit develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |mdachecker_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
-   :alt: mdachecker develop CI status
+.. _`propkatraj authors`:
+   https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS
+
+.. |propkatraj_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
+   :alt: propkatraj develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. |mdachecker_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
-   :alt: mdachecker develop CI status
+.. |propkatraj_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
+   :alt: propkatraj develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
 .. _`mdacli authors`:
@@ -116,14 +127,3 @@ Each of the MDAKits in the following table links to a page with more details abo
    :alt: mdacli develop CI status
    :target: https://github.com/MDAnalysis/MDAKits/actions
 
-.. _`openmm-mdanalysis-reporter authors`:
-   https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/AUTHORS.md
-
-.. |openmm-mdanalysis-reporter_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
-   :alt: openmm-mdanalysis-reporter develop CI status
-   :target: https://github.com/MDAnalysis/MDAKits/actions
-
-.. |openmm-mdanalysis-reporter_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
-   :alt: openmm-mdanalysis-reporter develop CI status
-   :target: https://github.com/MDAnalysis/MDAKits/actions
-
diff --git a/about.html b/about.html
index 1caaa7c4..623a1078 100644
--- a/about.html
+++ b/about.html
@@ -26,7 +26,7 @@
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
     <link rel="next" title="Making an MDAKit" href="makingakit.html" />
-    <link rel="prev" title="openmm-mdanalysis-reporter" href="openmm-mdanalysis-reporter.html" /> 
+    <link rel="prev" title="mdacli" href="mdacli.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -133,7 +133,7 @@ <h2>Read our SciPy proceedings paper!<a class="headerlink" href="#read-our-scipy
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="openmm-mdanalysis-reporter.html" class="btn btn-neutral float-left" title="openmm-mdanalysis-reporter" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="mdacli.html" class="btn btn-neutral float-left" title="mdacli" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
         <a href="makingakit.html" class="btn btn-neutral float-right" title="Making an MDAKit" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
diff --git a/hole2-mdakit.html b/hole2-mdakit.html
index 489ed510..f9d9dba0 100644
--- a/hole2-mdakit.html
+++ b/hole2-mdakit.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="mdachecker" href="mdachecker.html" />
-    <link rel="prev" title="propkatraj" href="propkatraj.html" /> 
+    <link rel="next" title="propkatraj" href="propkatraj.html" />
+    <link rel="prev" title="lipyds" href="lipyds.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -52,16 +52,16 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="reference internal" href="mdakits.html">Registry of MDAnalysis Toolkits (MDAKits)</a><ul class="current">
-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
+<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
+<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="#">hole2-mdakit</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#installation-instructions">Installation instructions</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="mdacli.html">mdacli</a></li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -128,8 +128,8 @@ <h2>Installation instructions<a class="headerlink" href="#installation-instructi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="propkatraj.html" class="btn btn-neutral float-left" title="propkatraj" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="mdachecker.html" class="btn btn-neutral float-right" title="mdachecker" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="lipyds.html" class="btn btn-neutral float-left" title="lipyds" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="propkatraj.html" class="btn btn-neutral float-right" title="propkatraj" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/lipyds.html b/lipyds.html
index adcb3ddb..12c356af 100644
--- a/lipyds.html
+++ b/lipyds.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="ProLIF" href="ProLIF.html" />
-    <link rel="prev" title="Registry of MDAnalysis Toolkits (MDAKits)" href="mdakits.html" /> 
+    <link rel="next" title="hole2-mdakit" href="hole2-mdakit.html" />
+    <link rel="prev" title="ProLIF" href="ProLIF.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -52,16 +52,16 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="reference internal" href="mdakits.html">Registry of MDAnalysis Toolkits (MDAKits)</a><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
+<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="#">lipyds</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#installation-instructions">Installation instructions</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
-<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="mdacli.html">mdacli</a></li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -128,8 +128,8 @@ <h2>Installation instructions<a class="headerlink" href="#installation-instructi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="mdakits.html" class="btn btn-neutral float-left" title="Registry of MDAnalysis Toolkits (MDAKits)" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="ProLIF.html" class="btn btn-neutral float-right" title="ProLIF" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="ProLIF.html" class="btn btn-neutral float-left" title="ProLIF" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="hole2-mdakit.html" class="btn btn-neutral float-right" title="hole2-mdakit" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
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   <hr/>
diff --git a/mdachecker.html b/mdachecker.html
index a1cf1551..f96b6ef4 100644
--- a/mdachecker.html
+++ b/mdachecker.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="mdacli" href="mdacli.html" />
-    <link rel="prev" title="hole2-mdakit" href="hole2-mdakit.html" /> 
+    <link rel="next" title="ProLIF" href="ProLIF.html" />
+    <link rel="prev" title="openmm-mdanalysis-reporter" href="openmm-mdanalysis-reporter.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -52,16 +52,16 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="reference internal" href="mdakits.html">Registry of MDAnalysis Toolkits (MDAKits)</a><ul class="current">
-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
-<li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
-<li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="#">mdachecker</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#installation-instructions">Installation instructions</a></li>
 </ul>
 </li>
+<li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
+<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
+<li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="mdacli.html">mdacli</a></li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -125,8 +125,8 @@ <h2>Installation instructions<a class="headerlink" href="#installation-instructi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="hole2-mdakit.html" class="btn btn-neutral float-left" title="hole2-mdakit" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="mdacli.html" class="btn btn-neutral float-right" title="mdacli" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="openmm-mdanalysis-reporter.html" class="btn btn-neutral float-left" title="openmm-mdanalysis-reporter" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="ProLIF.html" class="btn btn-neutral float-right" title="ProLIF" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/mdacli.html b/mdacli.html
index d27d8f32..1fceb5f1 100644
--- a/mdacli.html
+++ b/mdacli.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="openmm-mdanalysis-reporter" href="openmm-mdanalysis-reporter.html" />
-    <link rel="prev" title="mdachecker" href="mdachecker.html" /> 
+    <link rel="next" title="About MDAKits" href="about.html" />
+    <link rel="prev" title="propkatraj" href="propkatraj.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -52,16 +52,16 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="reference internal" href="mdakits.html">Registry of MDAnalysis Toolkits (MDAKits)</a><ul class="current">
-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
+<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
+<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
 <li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
-<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2 current"><a class="current reference internal" href="#">mdacli</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#installation-instructions">Installation instructions</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -126,8 +126,8 @@ <h2>Installation instructions<a class="headerlink" href="#installation-instructi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="mdachecker.html" class="btn btn-neutral float-left" title="mdachecker" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="openmm-mdanalysis-reporter.html" class="btn btn-neutral float-right" title="openmm-mdanalysis-reporter" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="propkatraj.html" class="btn btn-neutral float-left" title="propkatraj" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="about.html" class="btn btn-neutral float-right" title="About MDAKits" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/mdakits.html b/mdakits.html
index 577f6623..19eaa44d 100644
--- a/mdakits.html
+++ b/mdakits.html
@@ -25,7 +25,7 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="lipyds" href="lipyds.html" />
+    <link rel="next" title="openmm-mdanalysis-reporter" href="openmm-mdanalysis-reporter.html" />
     <link rel="prev" title="MDAnalysis Toolkits (MDAKits)" href="index.html" /> 
 </head>
 
@@ -52,13 +52,13 @@
               <p class="caption" role="heading"><span class="caption-text">Table of Contents</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="current reference internal" href="#">Registry of MDAnalysis Toolkits (MDAKits)</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
+<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
+<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
 <li class="toctree-l2"><a class="reference internal" href="ProLIF.html">ProLIF</a></li>
-<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
+<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
 <li class="toctree-l2"><a class="reference internal" href="hole2-mdakit.html">hole2-mdakit</a></li>
-<li class="toctree-l2"><a class="reference internal" href="mdachecker.html">mdachecker</a></li>
+<li class="toctree-l2"><a class="reference internal" href="propkatraj.html">propkatraj</a></li>
 <li class="toctree-l2"><a class="reference internal" href="mdacli.html">mdacli</a></li>
-<li class="toctree-l2"><a class="reference internal" href="openmm-mdanalysis-reporter.html">openmm-mdanalysis-reporter</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="about.html">About MDAKits</a></li>
@@ -117,41 +117,41 @@ <h1>Registry of MDAnalysis Toolkits (MDAKits)<a class="headerlink" href="#regist
 </tr>
 </thead>
 <tbody>
-<tr class="row-even"><td><p><a class="reference internal" href="lipyds.html#lipyds"><span class="std std-ref">lipyds</span></a></p></td>
-<td><p>lipids, membranes</p></td>
-<td><p>lilyminium</p></td>
-<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="lipyds develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="lipyds develop CI status" src="https://img.shields.io/badge/develop-unavailable-inactive.svg" /></a></p></td>
+<tr class="row-even"><td><p><a class="reference internal" href="openmm-mdanalysis-reporter.html#openmm-mdanalysis-reporter"><span class="std std-ref">openmm-mdanalysis-reporter</span></a></p></td>
+<td><p>OpenMM, Reporters</p></td>
+<td><p><a class="reference external" href="https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/AUTHORS.md">openmm-mdanalysis-reporter authors</a></p></td>
+<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="openmm-mdanalysis-reporter develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="openmm-mdanalysis-reporter develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="mdachecker.html#mdachecker"><span class="std std-ref">mdachecker</span></a></p></td>
+<td><p>structure analysis, conformation checks</p></td>
+<td><p>IAlibay</p></td>
+<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdachecker develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdachecker develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
 </tr>
-<tr class="row-odd"><td><p><a class="reference internal" href="ProLIF.html#prolif"><span class="std std-ref">ProLIF</span></a></p></td>
+<tr class="row-even"><td><p><a class="reference internal" href="ProLIF.html#prolif"><span class="std std-ref">ProLIF</span></a></p></td>
 <td><p>drug-design, cheminformatics, molecular-dynamics</p></td>
 <td><p>Cédric Bouysset</p></td>
-<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
+<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="ProLIF develop CI status" src="https://img.shields.io/badge/develop-failed-red.svg" /></a></p></td>
 </tr>
-<tr class="row-even"><td><p><a class="reference internal" href="propkatraj.html#propkatraj"><span class="std std-ref">propkatraj</span></a></p></td>
-<td><p>pKa, protein</p></td>
-<td><p><a class="reference external" href="https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS">propkatraj authors</a></p></td>
-<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="propkatraj develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="propkatraj develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
+<tr class="row-odd"><td><p><a class="reference internal" href="lipyds.html#lipyds"><span class="std std-ref">lipyds</span></a></p></td>
+<td><p>lipids, membranes</p></td>
+<td><p>lilyminium</p></td>
+<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="lipyds develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="lipyds develop CI status" src="https://img.shields.io/badge/develop-unavailable-inactive.svg" /></a></p></td>
 </tr>
-<tr class="row-odd"><td><p><a class="reference internal" href="hole2-mdakit.html#hole2-mdakit"><span class="std std-ref">hole2-mdakit</span></a></p></td>
+<tr class="row-even"><td><p><a class="reference internal" href="hole2-mdakit.html#hole2-mdakit"><span class="std std-ref">hole2-mdakit</span></a></p></td>
 <td><p>pores, ion channels, transporters, HOLE</p></td>
 <td><p><a class="reference external" href="https://github.com/MDAnalysis/hole2-mdakit/blob/main/AUTHORS.md">hole2-mdakit authors</a></p></td>
 <td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="hole2-mdakit develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="hole2-mdakit develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
 </tr>
-<tr class="row-even"><td><p><a class="reference internal" href="mdachecker.html#mdachecker"><span class="std std-ref">mdachecker</span></a></p></td>
-<td><p>structure analysis, conformation checks</p></td>
-<td><p>IAlibay</p></td>
-<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdachecker develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdachecker develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
+<tr class="row-odd"><td><p><a class="reference internal" href="propkatraj.html#propkatraj"><span class="std std-ref">propkatraj</span></a></p></td>
+<td><p>pKa, protein</p></td>
+<td><p><a class="reference external" href="https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS">propkatraj authors</a></p></td>
+<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="propkatraj develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="propkatraj develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
 </tr>
-<tr class="row-odd"><td><p><a class="reference internal" href="mdacli.html#mdacli"><span class="std std-ref">mdacli</span></a></p></td>
+<tr class="row-even"><td><p><a class="reference internal" href="mdacli.html#mdacli"><span class="std std-ref">mdacli</span></a></p></td>
 <td><p>command line interface, molecular-dynamics</p></td>
 <td><p><a class="reference external" href="https://github.com/MDAnalysis/mdacli/blob/main/docs/AUTHORS.rst">mdacli authors</a></p></td>
 <td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdacli develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="mdacli develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
 </tr>
-<tr class="row-even"><td><p><a class="reference internal" href="openmm-mdanalysis-reporter.html#openmm-mdanalysis-reporter"><span class="std std-ref">openmm-mdanalysis-reporter</span></a></p></td>
-<td><p>OpenMM, Reporters</p></td>
-<td><p><a class="reference external" href="https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/AUTHORS.md">openmm-mdanalysis-reporter authors</a></p></td>
-<td><p><a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="openmm-mdanalysis-reporter develop CI status" src="https://img.shields.io/badge/latest-passed-green.svg" /></a> <a class="reference external" href="https://github.com/MDAnalysis/MDAKits/actions"><img alt="openmm-mdanalysis-reporter develop CI status" src="https://img.shields.io/badge/develop-passed-green.svg" /></a></p></td>
-</tr>
 </tbody>
 </table>
 <div class="toctree-wrapper compound">
@@ -163,7 +163,7 @@ <h1>Registry of MDAnalysis Toolkits (MDAKits)<a class="headerlink" href="#regist
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-        <a href="lipyds.html" class="btn btn-neutral float-right" title="lipyds" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="openmm-mdanalysis-reporter.html" class="btn btn-neutral float-right" title="openmm-mdanalysis-reporter" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
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diff --git a/openmm-mdanalysis-reporter.html b/openmm-mdanalysis-reporter.html
index e83a77dc..628e28a5 100644
--- a/openmm-mdanalysis-reporter.html
+++ b/openmm-mdanalysis-reporter.html
@@ -25,8 +25,8 @@
     <link rel="author" title="About these documents" href="about.html" />
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="About MDAKits" href="about.html" />
-    <link rel="prev" title="mdacli" href="mdacli.html" /> 
+    <link rel="next" title="mdachecker" href="mdachecker.html" />
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@@ -52,16 +52,16 @@
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-<li class="toctree-l2"><a class="reference internal" href="lipyds.html">lipyds</a></li>
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