update Dockerfile for GH actions (#51)

Author: logan-blaine

.github/workflows/docker.yaml

@@ -0,0 +1,54 @@
+name: Build & Push CUDA Image (GHCR)
+
+on:
+  push:
+    branches: [ main ]
+    tags: [ 'v*' ]      # build on version tags, e.g. v1.2.3
+  workflow_dispatch: {}  # allow manual runs
+
+permissions:
+  contents: read
+  packages: write   # REQUIRED for ghcr.io
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Set up QEMU (for cross-arch emulation)
+        uses: docker/setup-qemu-action@v3
+
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Log in to GHCR
+        uses: docker/login-action@v3
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Extract metadata (tags, labels)
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: ghcr.io/${{ github.repository }}
+          tags: |
+            type=ref,event=branch
+            type=ref,event=tag
+            type=sha
+
+      - name: Build & Push
+        uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: ./Dockerfile            # change if your Dockerfile path differs
+          platforms: linux/amd64        # most HPC nodes are amd64; add linux/arm64 if needed
+          push: true
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          cache-from: type=gha
+          cache-to: type=gha,mode=max

.github/workflows/sync.yaml

@@ -1,27 +1,13 @@
-# Use official PyTorch image with CUDA 12.4
+# syntax=docker/dockerfile:1
 FROM pytorch/pytorch:2.6.0-cuda12.4-cudnn9-runtime
-
-LABEL maintainer="logan-blaine"
-LABEL description="Docker image for PerTurbo with PyTorch and CUDA 12.4"
-
 WORKDIR /app
-
-# Avoid interactive prompts
 ENV DEBIAN_FRONTEND=noninteractive
-
-# Install system packages
-RUN apt-get update && apt-get install -y --no-install-recommends \
-    git \
-    curl \
-    ca-certificates \
-    && rm -rf /var/lib/apt/lists/*
-
-# Upgrade pip
+RUN apt-get update && apt-get install -y --no-install-recommends git curl ca-certificates && rm -rf /var/lib/apt/lists/*
 RUN pip install --upgrade pip
 
-# Use build-time ARG with GitHub access token (only needed while private)
-ARG GITHUB_TOKEN
-RUN pip install git+https://logan-blaine:${GITHUB_TOKEN}@github.com/pinellolab/PerTurbo.git
+# The workflow will place PerTurbo/ alongside this Dockerfile
+COPY . /app/PerTurbo
+# (optional) avoid copying .git via .dockerignore
+RUN pip install /app/PerTurbo
 
-# Default to Python shell
 CMD ["python3"]