From ca4ceae21e645d2c0c388e3358105ae60caf081d Mon Sep 17 00:00:00 2001
From: Olamide Isreal <olamide@omicmd.com>
Date: Thu, 26 Mar 2026 10:50:40 +0100
Subject: [PATCH] Add WES Dockerfile and fix binding script copy path

---
 Dockerfile     |  2 +-
 Dockerfile.wes | 22 ++++++++++++++++++++++
 2 files changed, 23 insertions(+), 1 deletion(-)
 create mode 100644 Dockerfile.wes

diff --git a/Dockerfile b/Dockerfile
index 9ff1e41..faab55b 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -43,7 +43,7 @@ RUN mkdir -p /data /results && chmod -R 777 /data /results
 RUN mkdir -p /opt/bioemu/scripts/
 
 COPY calculate_gibbs.py /opt/bioemu/scripts/
-COPY calculate_binding.py /opt/bioemu/scripts/
+COPY scripts/calculate_binding.py /opt/bioemu/scripts/
 
 RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py
 RUN chmod +x /opt/bioemu/scripts/calculate_binding.py
diff --git a/Dockerfile.wes b/Dockerfile.wes
new file mode 100644
index 0000000..58f85de
--- /dev/null
+++ b/Dockerfile.wes
@@ -0,0 +1,22 @@
+FROM python:3.11-slim
+
+WORKDIR /opt/bioemu
+
+# Install minimal system deps
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    gcc g++ && rm -rf /var/lib/apt/lists/*
+
+# Install bioemu with CPU-only PyTorch first (smaller)
+# The k8s GPU nodes will have CUDA drivers available
+RUN pip install --no-cache-dir --upgrade pip && \
+    pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu && \
+    pip install --no-cache-dir bioemu mdtraj scikit-learn pandas matplotlib seaborn
+
+RUN mkdir -p /opt/bioemu/scripts/ /data /results && chmod -R 777 /data /results
+
+COPY calculate_gibbs.py /opt/bioemu/scripts/
+COPY scripts/calculate_binding.py /opt/bioemu/scripts/
+
+RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py /opt/bioemu/scripts/calculate_binding.py
+
+CMD ["/bin/bash"]