From e7fa990fe373fae8159d98da23730b3feea07dd9 Mon Sep 17 00:00:00 2001
From: James Gebbie-Rayet <james.gebbie@gmail.com>
Date: Wed, 16 Sep 2026 12:00:51 +0100
Subject: [PATCH 1/2] Add custom regex managers for Python package updates

---
 .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"
+    }
   ]
 }

From e84c6393c900e1c55942a96efa0b27034dea40ea Mon Sep 17 00:00:00 2001
From: James Gebbie-Rayet <james.gebbie@gmail.com>
Date: Wed, 16 Sep 2026 12:06:25 +0100
Subject: [PATCH 2/2] Update Dockerfile

---
 docker/Dockerfile | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/docker/Dockerfile b/docker/Dockerfile
index 36eef9d..592ddf4 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -10,11 +10,11 @@ WORKDIR $HOME
 
 # Install workshop deps
 RUN conda install -y -c conda-forge \
-    matplotlib=3.11.1 \
-    numpy=2.5.3 \
-    pandas=3.0.5 \
-    nglview=4.0.1 \
-    ipywidgets=8.1.9
+    conda-forge::matplotlib=3.11.1 \
+    conda-forge::numpy=2.5.3 \
+    conda-forge::pandas=3.0.5 \
+    conda-forge::nglview=4.0.1 \
+    conda-forge::ipywidgets=8.1.9
 RUN pip install --no-cache-dir \ 
     mdtraj==1.11.1