From 658f741111b0622fe277978e11cacde4b261f712 Mon Sep 17 00:00:00 2001
From: James Gebbie-Rayet <james.gebbie@stfc.ac.uk>
Date: Wed, 16 Sep 2026 12:09:10 +0100
Subject: [PATCH 1/2] Specify conda-forge channel for package installations

---
 docker/Dockerfile | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/docker/Dockerfile b/docker/Dockerfile
index 66b3f44..30c6a73 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -10,10 +10,10 @@ WORKDIR $HOME
 
 # Install workshop deps
 RUN conda install -y -c conda-forge \
-    matplotlib=3.11.1 \
-    numpy=2.5.3 \
-    nglview=4.0.1 \
-    ipywidgets=8.1.9
+    conda-forge::matplotlib=3.11.1 \
+    conda-forge::numpy=2.5.3 \
+    conda-forge::nglview=4.0.1 \
+    conda-forge::ipywidgets=8.1.9
 RUN pip install --no-cache-dir \
     mdtraj==1.11.1 \
     mdplus==0.1.2

From b1cce055c6caaf0b62f52cd9cc1b2894ad5e441a Mon Sep 17 00:00:00 2001
From: James Gebbie-Rayet <james.gebbie@stfc.ac.uk>
Date: Wed, 16 Sep 2026 12:10:44 +0100
Subject: [PATCH 2/2] Update renovate.json

---
 .github/renovate.json | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)

diff --git a/.github/renovate.json b/.github/renovate.json
index c54154b..8ffd0ab 100644
--- a/.github/renovate.json
+++ b/.github/renovate.json
@@ -15,5 +15,34 @@
       "groupName": "GitHub Actions",
       "addLabels": ["ci", "dependencies"]
     }
+  ],
+  "customManagers": [
+    {
+      "customType": "regex",
+      "managerFilePatterns": [
+        "/(^|/)Dockerfile[^/]*$/"
+      ],
+      "matchStringsStrategy": "recursive",
+      "matchStrings": [
+        "pip3? install[\\s\\S]*?(?<packages>(?:[\\w.-]+==[\\w.-]+[\\s\\\\]*)+)",
+        "(?<depName>[\\w.-]+)==(?<currentValue>[\\w.-]+)"
+      ],
+      "datasourceTemplate": "pypi",
+      "versioningTemplate": "pep440"
+    },
+    {
+      "customType": "regex",
+      "managerFilePatterns": [
+        "/(^|/)Dockerfile[^/]*$/"
+      ],
+      "matchStringsStrategy": "recursive",
+      "matchStrings": [
+        "(?:mamba|conda) install[\\s\\S]*?(?<packages>(?:(?:[\\w-]+::)?[\\w.-]+=[\\w.-]+[\\s\\\\]*)+)",
+        "(?:(?<channel>[\\w-]+)::)?(?<depName>[\\w.-]+)=(?<currentValue>[\\w.-]+)"
+      ],
+      "datasourceTemplate": "conda",
+      "registryUrlTemplate": "https://api.anaconda.org/package/{{#if channel}}{{channel}}{{else}}conda-forge{{/if}}/",
+      "versioningTemplate": "pep440"
+    }
   ]
 }