CI: build images with tags on self-hosted runner

.github/workflows/devcontainer.yml

@@ -4,10 +4,13 @@ on:
   push:
     branches:
       - develop
+    tags:
+      - 'v*'
+  workflow_dispatch:
 
 jobs:
   build_container_and_push:
-    runs-on: ubuntu-latest
+    runs-on: X64
     if: github.repository_owner == 'deepmodeling'
     strategy:
       matrix:
@@ -16,6 +19,17 @@ jobs:
       - name: Checkout
         uses: actions/checkout@v4
 
+      - name: Docker meta
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: |
+            ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}
+            registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}
+          tags: |
+            type=semver,pattern={{version}},enable=${{ github.ref_type == 'tag' }}
+            type=raw,value=latest
+
       - name: Setup Docker Buildx
         uses: docker/setup-buildx-action@v3
 
@@ -36,10 +50,9 @@ jobs:
       - name: Build and Push Container
         uses: docker/build-push-action@v5
         with:
-          tags: |
-            ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
-            registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
           file: Dockerfile.${{ matrix.dockerfile }}
+          push: true
           cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           cache-to: type=inline
-          push: true

.github/workflows/performance.yml

@@ -4,34 +4,9 @@ on:
   workflow_dispatch:
 
 jobs:
-  start-runner:
-    name: Start self-hosted EC2 runner
-    runs-on: ubuntu-latest
-    outputs:
-      label: ${{ steps.start-ec2-runner.outputs.label }}
-      ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }}
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Start EC2 runner
-        id: start-ec2-runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: start
-          github-token: ${{ secrets.PAT }}
-          ec2-image-id: ami-04cd9fec4a7a39019
-          ec2-instance-type: c5.9xlarge
-          subnet-id: subnet-72d3e53e
-          security-group-id: sg-06b0c93122c08aeab
-
   test:
     name: Performance test
-    needs: start-runner
-    runs-on: ${{ needs.start-runner.outputs.label }}
+    runs-on: X64
     strategy:
       matrix:
         tag: ["gnu", "intel"]
@@ -43,39 +18,12 @@ jobs:
       - name: Install Requirements
         run: |
           apt install -y time
-      - name: Build
-        run: |
-          cmake -B build -DENABLE_LIBXC=ON
-          cmake --build build -j`nproc`
-          cmake --install build
       - name: Test
         run: |
-          test -e /opt/intel/oneapi/setvars.sh && . /opt/intel/oneapi/setvars.sh
+          . /opt/intel/oneapi/setvars.sh || :
           cd tests/performance/
           bash run.sh
       - name: Show Result
         if: always()
         run: |
           cat tests/performance/sumall.dat
-
-  stop-runner:
-    name: Stop self-hosted EC2 runner
-    needs:
-      - start-runner # required to get output from the start-runner job
-      - test # required to wait when the main job is done
-    runs-on: ubuntu-latest
-    if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Stop EC2 runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: stop
-          github-token: ${{ secrets.PAT }}
-          label: ${{ needs.start-runner.outputs.label }}
-          ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }}

Dockerfile.gnu

@@ -1,29 +1,41 @@
+# To build this Dockerfile, run `docker build -t abacus - < Dockerfile.gnu`.
+# Build without cloning the repo by `docker build https://github.com/deepmodeling/abacus-develop.git#develop -f Dockerfile.intel`,
+# Alternatively, pull the image with `docker pull ghcr.io/deepmodeling/abacus-intel:latest`.
+# Also available at `docker pull registry.dp.tech/deepmodeling/abacus-intel:latest`.
+# Available image names: abacus-gnu, abacus-intel, abacus-cuda
+
+# Docker images are aimed for evaluating ABACUS.
+# For production use, please compile ABACUS from source code and run in bare-metal for a better performace.
+
 FROM ubuntu:22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \
     bc cmake git g++ make bc time sudo unzip vim wget gfortran
+    # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.
 
 ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
     OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none
+    # The above environment variables are for using OpenMPI in Docker.
 
 RUN git clone https://github.com/llohse/libnpy.git && \
     cp libnpy/include/npy.hpp /usr/local/include && \
     rm -r libnpy
 
 RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip \
         --no-check-certificate --quiet -O libtorch.zip && \
-    unzip -q libtorch.zip -d /opt  && rm libtorch.zip
+    unzip -q libtorch.zip -d /opt && rm libtorch.zip
 
 ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
+    # This will fetch the latest commit info, and store in docker building cache.
+    # If there are newer commits, docker build will ignore the cache and build latest codes.
 
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
-    rm -rf build && \
-    cd .. 
+    rm -rf build
     #&& rm -rf abacus-develop