Build(docker): add an image for running abacus. (#941)

Author: caic99

.github/workflows/container.yml renamed to .github/workflows/devcontainer.yml

@@ -29,8 +29,8 @@ jobs:
       - name: Login to Aliyun Registry
         uses: docker/login-action@v1
         with:
-          registry: ${{ secrets.DP_HARBOR_REGISTRY }} 
-          username: ${{ secrets.DP_HARBOR_USERNAME }} 
+          registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+          username: ${{ secrets.DP_HARBOR_USERNAME }}
           password: ${{ secrets.DP_HARBOR_PASSWORD }}
 
       - name: Build and Push Container

.github/workflows/image.yml

@@ -0,0 +1,42 @@
+name: Build Image
+
+on:
+  push:
+    branches:
+      - develop
+
+jobs:
+  build_container_and_push:
+    runs-on: ubuntu-latest
+    if: github.repository_owner == 'deepmodeling'
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+
+      - name: Setup Docker Buildx
+        uses: docker/setup-buildx-action@v1
+
+      - name: Login to GitHub Container Registry
+        uses: docker/login-action@v1
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Login to Aliyun Registry
+        uses: docker/login-action@v1
+        with:
+          registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+          username: ${{ secrets.DP_HARBOR_USERNAME }}
+          password: ${{ secrets.DP_HARBOR_PASSWORD }}
+
+      - name: Build and Push Container
+        uses: docker/build-push-action@v2
+        with:
+          tags: |
+            ghcr.io/${{ github.repository_owner }}/abacus:latest
+            ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus:latest
+          file: Dockerfile
+          cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus:latest
+          cache-to: type=inline
+          push: true

Dockerfile

@@ -0,0 +1,16 @@
+# To build this docker file, run `docker build -t abacus - < Dockerfile`.
+FROM ubuntu:latest
+RUN apt update && apt install -y --no-install-recommends libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc time sudo vim git
+# If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.
+RUN GIT_SSL_NO_VERIFY=true git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && cd abacus-develop && cmake -B build && cmake --build build -j`nproc` && cmake --install build && cd .. && rm -rf abacus-develop
+# If you have trouble cloning repo, replace "github.com" with "gitee.com".
+ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none
+CMD mpirun --use-hwthread-cpus abacus
+
+# To run ABACUS built by this image with all available threads, execute `docker run -v <host>:<wd> -w <wd/input> abacus`.
+# Replace '<host>' with the path to all files(including pseudopotential files), '<wd>' with a path to working directory, and '<wd/input>' with the path to input folder(containing 'INPUT', 'STRU', etc.).
+# e.g. after clone the repo to `$HOME` and pulled this image, execute `docker run -v ~/abacus-develop/tests/integrate:/workspace -w /workspace/101_PW_15_f_pseudopots abacus`.
+# To run ABACUS with a given MPI process number, execute `docker run -v <host>:<wd> -w <wd/input> -it --entrypoint mpirun abacus -np <processes> abacus`. Note: the first "abacus" is the name of the image, the second "abacus" is the name of the executable file. Do not use '--cpus' flag of 'docker run' to specify the number of processes.
+
+# To use this image as developing environment, execute `docker run -it --entrypoint /bin/bash abacus`.
+# Please refer to https://docs.docker.com/engine/reference/commandline/run/ for more details.