From eb070fe045af34a7347790811b8b6876b3804aaa Mon Sep 17 00:00:00 2001
From: Kilian Cavalotti <kilian@stanford.edu>
Date: Wed, 9 Oct 2024 14:57:37 -0700
Subject: [PATCH] docs: updated software list

---
 includes/data/software.yml    |  8 +++++++-
 src/docs/software/updates.xml | 18 +++++++++---------
 2 files changed, 16 insertions(+), 10 deletions(-)

diff --git a/includes/data/software.yml b/includes/data/software.yml
index 97a13a38d..0d57d7795 100644
--- a/includes/data/software.yml
+++ b/includes/data/software.yml
@@ -5876,7 +5876,7 @@ software_modules:
           parallel: {mpi: 1}
         versionName: '4.1'
     - categories: chemistry, quantum chemistry
-      defaultVersionName: 5.0.3
+      defaultVersionName: 6.0.0
       description: ORCA is a flexible, efficient and easy-to-use general purpose tool
         for quantum chemistry.
       package: orca
@@ -5900,6 +5900,12 @@ software_modules:
         properties:
           parallel: {mpi: 1}
         versionName: 5.0.3
+      - description: ORCA is a flexible, efficient and easy-to-use general purpose
+          tool for quantum chemistry.
+        markedDefault: false
+        properties:
+          parallel: {mpi: 1}
+        versionName: 6.0.0
     - categories: chemistry, molecular dynamics
       defaultVersionName: '2023.1'
       description: GROMACS is a versatile package to perform molecular dynamics, i.e.
diff --git a/src/docs/software/updates.xml b/src/docs/software/updates.xml
index 93df53894..0a2d999c3 100644
--- a/src/docs/software/updates.xml
+++ b/src/docs/software/updates.xml
@@ -5,6 +5,15 @@
 <description>Sherlock software update feed</description>
 <link>https://www.sherlock.stanford.edu/docs/software/list</link>
 <atom:link href="https://www.sherlock.stanford.edu/docs/software/updates.xml" rel="self" type="application/rss+xml"/>
+    <item>
+        <title>New version: chemistry/orca version 6.0.0</title>
+        <description>ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry.</description>
+        <link>https://orcaforum.kofo.mpg.de/</link>
+        <guid>https://www.sherlock.stanford.edu/docs/software/list/?add:v=6.0.0#orca</guid>
+        <category>chemistry, quantum chemistry</category>
+        <author>kilian@stanford.edu (Kilian Cavalotti)</author>
+        <pubDate>Wed, 9 Oct 2024 14:49:07 -0700</pubDate>
+    </item>
     <item>
         <title>New module: math/py-flash-attention version 2.6.3_py312</title>
         <description>Fast and memory-efficient exact attention</description>
@@ -527,14 +536,5 @@
         <author>kilian@stanford.edu (Kilian Cavalotti)</author>
         <pubDate>Thu, 25 Jul 2024 13:48:59 -0700</pubDate>
     </item>
-    <item>
-        <title>New module: system/libtool version 2.4.7</title>
-        <description>GNU Libtool is a generic library support script that hides the complexity of using shared libraries behind a consistent, portable interface.</description>
-        <link>https://www.gnu.org/software/libtool/</link>
-        <guid>https://www.sherlock.stanford.edu/docs/software/list/?add:v=2.4.7#libtool</guid>
-        <category>system, libs</category>
-        <author>kilian@stanford.edu (Kilian Cavalotti)</author>
-        <pubDate>Wed, 17 Jul 2024 11:36:00 -0700</pubDate>
-    </item>
 </channel>
 </rss>