support a dev build as well

.github/workflows/docker-dev.yaml

@@ -0,0 +1,133 @@
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+# GitHub recommends pinning actions to a commit SHA.
+# To get a newer version, you will need to update the SHA.
+# You can also reference a tag or branch, but the action may change without warning.
+
+name: Create and publish a Docker image (dev)
+
+on:
+  push:
+    branches:
+      - feat/improve_docker_building
+    tags:
+      - '*'  # Build on pushes with tags (unless they contain a / )
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: choderalab/perses
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Get Latest Version
+        id: latest-version
+        run: |
+          LATEST_TAG=$(git describe --tags $(git rev-list --tags --max-count=1))
+          echo $LATEST_TAG
+          echo "LATEST_TAG=$LATEST_TAG" >> $GITHUB_OUTPUT
+          # In this case the version is the same as the latest_tag
+          VERSION=$LATEST_TAG
+          echo $VERSION
+          echo "VERSION=$VERSION" >> $GITHUB_OUTPUT
+
+      - name: Print Latest Version
+        run: echo ${{ steps.latest-version.outputs.VERSION }}
+
+      - name: Create fully qualified image registry path
+        id: fqirp
+        run: |
+          FQIRP=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:${{ steps.latest-version.outputs.VERSION }}
+          echo "FQIRP=$FQIRP" >> $GITHUB_OUTPUT
+
+      - name: Print FQIRP
+        run: echo ${{ steps.fqirp.outputs.FQIRP  }}
+
+      - name: Log in to the Container registry
+        uses: docker/login-action@f054a8b539a109f9f41c372932f1ae047eff08c9
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38
+        with:
+          images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}
+          tags: |
+            type=schedule,pattern=nightly,enable=true,priority=1000
+            type=ref,event=branch,enable=true,priority=600
+            type=ref,event=tag,enable=true,priority=600
+            type=ref,event=pr,prefix=pr-,enable=true,priority=600
+            type=semver,pattern={{major}}.{{minor}}
+            type=semver,pattern={{version}}
+            type=sha
+            ${{ steps.latest-version.outputs.VERSION }}
+
+      - name: Build and export to Docker
+        uses: docker/build-push-action@v4
+        with:
+          context: .
+          file: docker/Dockerfile-dev
+          load: true
+          push: false
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          build-args: |
+            VERSION=${{ steps.latest-version.outputs.VERSION }}
+
+      - name: Test image
+        run: |
+          mkdir oe_license_dir
+          # Write out license to a file
+          echo "${{ secrets.OE_LICENSE }}" > oe_license_dir/oe_license.txt
+          docker run --rm ${{ steps.fqirp.outputs.FQIRP }} perses-cli --help
+          # Mount oe_license_dir (which should have the license file) to /openeye on container for testing
+          #docker run -e GITHUB_ACTIONS=true --mount type=bind,source=$PWD/oe_license_dir/,target=/openeye/,readonly --rm ${{ steps.fqirp.outputs.FQIRP }} pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v
+
+      - name: Push Docker image
+        uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc
+        with:
+          context: .
+          file: docker/Dockerfile-dev
+          push: true
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          build-args: |
+            VERSION=${{ steps.latest-version.outputs.VERSION }}
+
+      - name: Setup Apptainer
+        uses: eWaterCycle/setup-apptainer@v2
+        with:
+          apptainer-version: 1.1.2
+
+      - name: Build Apptainer Image
+        run: singularity build perses_${{ steps.latest-version.outputs.VERSION }}.sif docker-daemon:${{ steps.fqirp.outputs.FQIRP }}
+
+      - name: Test & Push Apptainer Image
+        run: |
+          mkdir test_apptainer
+          cd test_apptainer
+          singularity run ../perses_${{ steps.latest-version.outputs.VERSION }}.sif perses-cli --help
+          singularity run --bind $PWD/oe_license_dir/:/openeye/ --env "GITHUB_ACTIONS=true" ../perses_${{ steps.latest-version.outputs.VERSION }}.sif pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v
+          echo ${{ secrets.GITHUB_TOKEN }} | singularity remote login -u ${{ secrets.GHCR_USERNAME }} --password-stdin oras://ghcr.io
+          singularity push ../perses_${{ steps.latest-version.outputs.VERSION }}.sif oras://${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:${{ steps.latest-version.outputs.VERSION }}-apptainer

.github/workflows/docker.yaml

@@ -87,7 +87,7 @@ jobs:
         uses: docker/build-push-action@v4
         with:
           context: .
-          file: docker/Dockerfile-dev
+          file: docker/Dockerfile
           load: true
           push: false
           tags: ${{ steps.meta.outputs.tags }}
@@ -102,13 +102,13 @@ jobs:
           echo "${{ secrets.OE_LICENSE }}" > oe_license_dir/oe_license.txt
           docker run --rm ${{ steps.fqirp.outputs.FQIRP }} perses-cli --help
           # Mount oe_license_dir (which should have the license file) to /openeye on container for testing
-          #docker run -e GITHUB_ACTIONS=true --mount type=bind,source=$PWD/oe_license_dir/,target=/openeye/,readonly --rm ${{ steps.fqirp.outputs.FQIRP }} pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v
+          docker run -e GITHUB_ACTIONS=true --mount type=bind,source=$PWD/oe_license_dir/,target=/openeye/,readonly --rm ${{ steps.fqirp.outputs.FQIRP }} pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v
 
       - name: Push Docker image
         uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc
         with:
           context: .
-          file: docker/Dockerfile-dev
+          file: docker/Dockerfile
           push: true
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}