Merge pull request #172 from dyzheng/develop

Merge v2.3.2 branch to abacusmodeling

.github/ISSUE_TEMPLATE/bug-report.yml

@@ -0,0 +1,54 @@
+name: Bug Report
+description: Create a report for problems with ABACUS
+labels: Bug
+assignees: 
+  - dyzheng
+body: 
+- type: textarea
+  attributes:
+    label: Describe the bug
+    description: |
+      A clear and concise description of what the bug is. The bug may results in:  
+      - abnormal interruption of the program,
+      - systematic or randomized numerical error, or
+      - relatively low efficiency.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Expected behavior
+    description: |
+      A clear and concise description of what you expected to happen.
+
+- type: textarea
+  attributes:
+    label: To Reproduce
+    description: |
+      Steps to reproduce the behavior:
+      1. [e.g. clone the source code from ...]
+      2. [e.g. configure CMake with options ...]
+      3. [e.g. build ABACUS with ...]
+      4. [e.g. run ABACUS with ...]
+      
+      It is recommended to attach your calculation case here for the developers to reproduce the bug.
+
+- type: textarea
+  attributes:
+    label: Environment
+    description: |
+      - OS: [e.g. Ubuntu 20.04]
+      - Compiler: [e.g. gcc 5.1.0]
+      - Dependencies: [e.g. Intel MKL, OpenBLAS]
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context about the problem here.
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!
+
+

.github/ISSUE_TEMPLATE/feature-request.yml

@@ -0,0 +1,33 @@
+name: Feature Request
+description: Suggest something more for ABACUS to do
+labels: Feature
+assignees: 
+  - mohanchen
+
+body:
+- type: textarea
+  attributes:
+    label: Background
+    description: |
+      A clear and concise description of why this new feature is important.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Describe the solution you'd like
+    description: |
+      A clear and concise description of what you want to happen.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context or screenshots about the feature request here.
+
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/ISSUE_TEMPLATE/help-wanted.yml

@@ -0,0 +1,18 @@
+name: Help Wanted
+description: For general questions or assistance.
+labels: Help wanted
+assignees: 
+  - caic99
+
+body:
+- type: textarea
+  attributes:
+    label: Details
+    description: |
+      Want to use ABACUS for certain system? Facing problems when installing ABACUS? Don't know how to choose a good parameter? Feel free to reach us, and we'll do our best to help!
+  validations:
+    required: true
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/ISSUE_TEMPLATE/software-enhancements.yml

@@ -0,0 +1,27 @@
+name: Software Enhancements
+description: Suggest an idea to make ABACUS more robust and organized
+labels: Refactor
+assignees: 
+  - caic99
+
+body:
+- type: textarea
+  attributes:
+    label: Describe Current Status and Possible Solution
+    description: |
+      A clear and concise description of why this enhancement is important. 
+      Describing the current situation of ABACUS is preferred.
+      If you have some ideas about how to achieve it, please feel free to comment.
+  validations:
+    required: true
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context or screenshots about the enhancement here.
+
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!

.github/workflows/build_test.yml

@@ -1,5 +1,7 @@
 name: Build Test
-on: push
+on:
+  push:
+  pull_request:
 
 jobs:
   test:
@@ -11,7 +13,7 @@ jobs:
           build_args: ""
           name: "Build with GNU compilers"
         - tag: gnu
-          build_args: "-DENABLE_LIBXC=1"
+          build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1"
           name: "Build with GNU compilers and extra components"
         - tag: intel
           build_args: ""
@@ -20,7 +22,7 @@ jobs:
           build_args: "-DUSE_CUDA=1"
           name: "Build with CUDA kit"
     name: ${{ matrix.name }}
-    container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }}
+    container: ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.tag }}
     steps:
       - name: Checkout
         uses: actions/checkout@v3

.github/workflows/devcontainer.yml

@@ -29,17 +29,17 @@ jobs:
       - name: Login to Aliyun Registry
         uses: docker/login-action@v1
         with:
-          registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+          registry: registry.dp.tech
           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/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.dockerfile }}
-            ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus-${{ matrix.dockerfile }}:latest
+            ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.dockerfile }}
+            registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           file: Dockerfile.${{ matrix.dockerfile }}
-          cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{matrix.dockerfile}}
+          cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-development-kit:${{matrix.dockerfile}}
           cache-to: type=inline
           push: true

.github/workflows/image.yml

@@ -18,8 +18,8 @@ jobs:
         uses: docker/metadata-action@v4
         with:
           images: |
-            ghcr.io/${{ github.repository_owner }}/abacus
-            ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus
+            ghcr.io/deepmodeling/abacus
+            registry.dp.tech/deepmodeling/abacus
           tags: |
             type=semver,pattern={{version}}
             type=raw,value=latest,enable=${{ github.event_name == 'workflow_dispatch' }}
@@ -37,7 +37,7 @@ jobs:
       - name: Login to Aliyun Registry
         uses: docker/login-action@v1
         with:
-          registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+          registry: registry.dp.tech
           username: ${{ secrets.DP_HARBOR_USERNAME }}
           password: ${{ secrets.DP_HARBOR_PASSWORD }}
 

.github/workflows/performance.yml

@@ -4,14 +4,38 @@ 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@v1
+        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
-    runs-on: self-hosted
+    needs: start-runner
+    runs-on: ${{ needs.start-runner.outputs.label }}
     strategy:
       matrix:
         tag: ["gnu", "intel"]
-    if: github.repository_owner == 'deepmodeling'
-    container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }}
+    container: ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.tag }}
     timeout-minutes: 2880
     steps:
       - name: Checkout
@@ -22,13 +46,36 @@ jobs:
       - name: Build
         run: |
           cmake -B build -DENABLE_LIBXC=ON
-          cmake --build build -j16
+          cmake --build build -j`nproc`
           cmake --install build
       - name: Test
         run: |
           test -e /opt/intel/oneapi/setvars.sh && . /opt/intel/oneapi/setvars.sh
           cd examples/performance/
           bash run.sh
       - name: Show Result
+        if: always()
         run: |
           cat examples/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@v1
+        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 }}