github ci workflow and docker image building (#215)

* Update script to analyze forces on constraints

* initial ci workflow files.

* default branch name release.

* create build directory for compilation.

* minor fix

---------

Co-authored-by: Jean-Luc Fattebert <[email protected]>

.github/workflows/ci.yml

@@ -0,0 +1,47 @@
+name: CI
+on:
+  workflow_dispatch: {}
+  pull_request:
+    types: [opened, labeled, synchronize]
+    branches:
+      - release
+  # push:
+  #   branches:
+  #     - release
+
+jobs:
+  docker-image:
+    uses: ./.github/workflows/docker_image.yml
+  build:
+    runs-on: ubuntu-latest
+    needs: [docker-image]
+    container:
+      image: ghcr.io/llnl/mgmol/mgmol_env:latest
+      options: --user 1001 --privileged
+      volumes:
+        - /mnt:/mnt
+    steps:
+      - name: Cancel previous runs
+        uses: styfle/[email protected]
+        with:
+          access_token: ${{ github.token }}
+      - name: Set Swap Space
+        uses: pierotofy/set-swap-space@master
+        with:
+          swap-size-gb: 10
+      - name: Check out pylibROM
+        uses: actions/checkout@v1
+        with:
+            submodules: 'true'
+      - name: Git Submodules status
+        run: |
+            git submodule status
+      - name: cmake
+        run: |
+            mkdir build
+            cd build
+            cmake .. -DCMAKE_CXX_COMPILER=mpic++ -DCMAKE_Fortran_COMPILER=mpif90
+      - name: make
+        run: |
+            cd build && make -j 4
+    

.github/workflows/docker_image.yml

@@ -0,0 +1,59 @@
+name: docker-image
+on:
+  workflow_call:
+
+env:
+  REGISTRY: ghcr.io
+  # github.repository as <account>/<repo>
+  IMAGE_NAME: llnl/mgmol/mgmol_env
+  DOCKERPATH: docker
+
+jobs:
+  docker-ci:
+    runs-on: ubuntu-latest
+    name: "docker env"
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - uses: Ana06/[email protected]       
+        id: files
+      - name: DockerPATH configuration
+        run: echo "DOCKERPATH=$DOCKERPATH"
+      - name: DockerPATH - check if files in docker path changed
+        if: contains(steps.files.outputs.all,env.DOCKERPATH) || contains(steps.files.outputs.all,'docker_image.yml')
+        run: |
+          echo "CI container needs rebuilding..."
+          echo "CI_NEEDS_REBUILD=true" >> $GITHUB_ENV
+      - name: Log into registry ${{ env.REGISTRY }}
+        if: env.CI_NEEDS_REBUILD
+        uses: docker/login-action@v2
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        if: env.CI_NEEDS_REBUILD
+        uses: docker/metadata-action@v4
+        with:
+          images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}
+          tags: type=sha
+          flavor: latest=true
+      - name: Build Container motd
+        if: env.CI_NEEDS_REBUILD
+        run: |
+          echo "#!/bin/bash" > ${{env.DOCKERPATH}}/motd.sh
+          echo "echo --------------------------" >> ${{env.DOCKERPATH}}/motd.sh
+          echo "echo mgmol_env/CI Development Container"  >> ${{env.DOCKERPATH}}/motd.sh
+          echo "echo \"Revision: `echo ${GITHUB_SHA} | cut -c1-8`\"" >> ${{env.DOCKERPATH}}/motd.sh
+          echo "echo --------------------------" >> ${{env.DOCKERPATH}}/motd.sh
+          chmod 755 ${{env.DOCKERPATH}}/motd.sh
+          cat ${{env.DOCKERPATH}}/motd.sh
+      - name: Docker Image - Build and push
+        if: env.CI_NEEDS_REBUILD
+        uses: docker/build-push-action@v3
+        with:
+          push: true
+          context: ${{ env.DOCKERPATH }}
+          tags: ${{ steps.meta.outputs.tags }}

docker/Dockerfile

@@ -0,0 +1,38 @@
+FROM ubuntu:22.04
+
+ENV ENVDIR=env
+
+# install sudo
+RUN apt-get -yq update && apt-get -yq install sudo
+
+WORKDIR /$ENVDIR
+
+# install packages
+RUN sudo apt-get install -yq git
+RUN sudo apt-get install --no-install-recommends -yq make gcc gfortran libssl-dev cmake
+RUN sudo apt-get install -yq libopenblas-dev libmpich-dev libblas-dev liblapack-dev libscalapack-mpi-dev libhdf5-mpich-dev
+RUN sudo apt-get install -yq libboost-all-dev
+RUN sudo apt-get install -yq vim
+RUN sudo apt-get install -yq git-lfs
+RUN sudo apt-get install -yq valgrind
+RUN sudo apt-get install -yq wget
+RUN sudo apt-get install -yq astyle
+
+# install lldb and gdb for debugging
+RUN sudo apt-get install -yq lldb gdb
+
+RUN sudo apt-get clean -q
+
+# NOTE: currently docker does not have a way to set environment variable with a command output.
+# The following environment variable should use $(uname -m) for different architecture.
+# ENV SCALAPACK_ROOT=/usr/lib/aarch64-linux-gnu/
+ENV SCALAPACK_ROOT=/usr/lib/x86_64-linux-gnu/
+
+# create and switch to a user
+ENV USERNAME=test
+RUN echo "$USERNAME ALL=(ALL) NOPASSWD:ALL" >> /etc/sudoers
+RUN useradd --no-log-init -u 1001 --create-home --shell /bin/bash $USERNAME
+RUN adduser $USERNAME sudo
+USER $USERNAME
+WORKDIR /home/$USERNAME
+