Merge pull request #11 from CCPBioSim/jimboid-patch-1

Update build.yaml

Author: jimboid

.github/workflows/build.yaml

@@ -39,19 +39,58 @@ jobs:
         with:
           images: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
 
+      - name: Set up Docker Buildx
+        id: buildx
+        uses: docker/setup-buildx-action@v3.11.1
+
+      - name: Build and push by digest
+        if: github.event_name == 'pull_request'
+        uses: docker/build-push-action@v6.18.0
+        with:
+          file: ./docker/Dockerfile
+          platforms: ${{ matrix.platform }}
+          labels: ${{ steps.meta.outputs.labels }}
+          tags: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
+          outputs: type=docker,push-by-digest=true,name-canonical=true,push=true
+
+      - name: Run tests
+        if: github.event_name == 'pull_request'
+        shell: bash
+        run: |
+          docker run -t ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:latest bash -c " \
+            mkdir us5; \
+            cd us5; \
+            ln -s ../data/md5.rst md.rst; \
+            bash ../scripts/setup_umb_samp.sh; \
+            bash run_umb_samp.sh; \
+            wait; \
+            bash ../scripts/run_wham.sh; \
+            wait; \
+            cpptraj < ../data/make_us_trj.in &> make_us_trj.log; \
+            wait; \
+            cd ..; \
+            mkdir adiab5; \
+            cd adiab5; \
+            ln -s ../us5/rc-0.30/md1ps.rst md1ps_rc-0.3.rst; \
+            bash ../scripts/run_adiab_all.sh; \
+            wait; \
+            cpptraj < ../data/make_adiab_trj.in &> make_adiab_trj.log; \
+            wait; \
+            cd ..; \
+            pip install pytest nbmake; \
+            find . -name '*.ipynb' | pytest --nbmake --nbmake-timeout=3600; "
+
       - name: Authenticate with GHCR
+        if: github.event_name != 'pull_request'
         id: auth
         uses: docker/login-action@v3.6.0
         with:
           registry: ghcr.io
           username: ${{ github.repository_owner }}
           password: ${{ secrets.BUILD_TOKEN }}
 
-      - name: Set up Docker Buildx
-        id: buildx
-        uses: docker/setup-buildx-action@v3.11.1
-
       - name: Build and push by digest
+        if: github.event_name != 'pull_request'
         id: build
         uses: docker/build-push-action@v6.18.0
         with:
@@ -61,7 +100,8 @@ jobs:
           tags: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
           outputs: type=image,push-by-digest=true,name-canonical=true,push=true
 
-      - name: Test notebooks
+      - name: Run tests
+        if: github.event_name != 'pull_request'
         shell: bash
         run: |
           docker run -t ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@${{ steps.build.outputs.digest }} bash -c " \
@@ -88,12 +128,14 @@ jobs:
             find . -name '*.ipynb' | pytest --nbmake --nbmake-timeout=3600; "
 
       - name: Export digest
+        if: github.event_name != 'pull_request'
         run: |
           mkdir -p ${{ runner.temp }}/digests
           digest="${{ steps.build.outputs.digest }}"
           touch "${{ runner.temp }}/digests/${digest#sha256:}"
 
       - name: Upload digest
+        if: github.event_name != 'pull_request'
         uses: actions/upload-artifact@v5.0.0
         with:
           name: digests-${{ env.PLATFORM_PAIR }}