Merge the workflow to dev (deepmodeling#13)

* update readme (deepmodeling#5) * update readme includes the deeptb paper link. --------- * Update README.md * add 1 million atoms figure * Update README.md * Update README.md * Add files via upload * Add files via upload * Add files via upload add flexibility figure * Nrl qg (deepmodeling#7) * update hBN example * add the xdat.traj in hbn sparse data. * Create unit_test.yml add unit test config file * Update unit_test.yml * update unit test for github * update unit test * update unit test config * try install openblas in advance * test * test * test * test * test * test * test * test * test * test * test * test * update * update Dockerfile image automaking and unit test * test action * add Dockerfile * update Dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update * update unit_test.yml * update uni_test.yml * update unit_test * test ut (deepmodeling#12) * test ut * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update * update unit_test * update unit_test * update unit_Test * update unit_test * update unit_test * update unit_test * update self-hosted runner * update unit_test * update unit_test * test output * update unit_test * update unit_test * update unit_test * update * update * update * update unit_test * update why it does not work??? * update ut * update unit_test * update unit_test * update unit_test * update unit test * update unit_test * update unit_test * update unit_test * update unit_test to remove push trigger --------- Co-authored-by: Qiangqiang Gu <[email protected]>
SharpLonde · Sep 8, 2023 · d876178 · d876178
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diff --git a/.github/ISSUE_TEMPLATE/bug-report.yml b/.github/ISSUE_TEMPLATE/bug-report.yml
@@ -0,0 +1,49 @@
+name: Bug Report
+description: Create a report for problems with DeePTB
+labels: [Bug]
+assignees: zhanghao
+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. install DeePTB ...]
+      3. [e.g. run DeePTB 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]
+      - Dependencies: [e.g. PyTorch, SciPy, NumPy, ...]
+
+- type: textarea
+  attributes:
+    label: Additional Context
+    description: |
+      Add any other context about the problem here.
+- type: markdown
+  attributes:
+    value: >
+      Thanks for contributing 🎉!
diff --git a/.github/ISSUE_TEMPLATE/feature-request.yml b/.github/ISSUE_TEMPLATE/feature-request.yml
@@ -0,0 +1,32 @@
+name: Feature Request
+description: Suggest something more for DeePTB to do
+labels: [Feature]
+assignees: zhanghao
+
+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 🎉!
diff --git a/.github/ISSUE_TEMPLATE/help-wanted.yml b/.github/ISSUE_TEMPLATE/help-wanted.yml
@@ -0,0 +1,17 @@
+name: Help Wanted
+description: For general questions or assistance.
+labels: [Help wanted]
+assignees: zhanghao
+
+body:
+- type: textarea
+  attributes:
+    label: Details
+    description: |
+      Want to use DeePTB for certain system? Facing problems when installing DeePTB? 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 🎉!
diff --git a/.github/ISSUE_TEMPLATE/software-enhancements.yml b/.github/ISSUE_TEMPLATE/software-enhancements.yml
@@ -0,0 +1,26 @@
+name: Software Enhancements
+description: Suggest an idea to make DeePTB more robust and organized
+labels: [Refactor]
+assignees: zhanghao
+
+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 DeePTB 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 🎉!
diff --git a/.github/ISSUE_TEMPLATE/tests.yml b/.github/ISSUE_TEMPLATE/tests.yml
@@ -0,0 +1,23 @@
+name: Tests
+description: Regarding tests of DeePTB
+labels: [Test]
+assignees: zhanghao
+
+body:
+- type: textarea
+  attributes:
+    label: Describe Current Status and Possible Solution
+
+  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 🎉!
diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
@@ -0,0 +1,47 @@
+name: Container
+
+on:
+  push:
+    paths-ignore:
+      - 'docs/**'
+    branches:
+      - dev
+
+jobs:
+  build_container_and_push:
+    runs-on: ubuntu-latest
+    if: github.repository_owner == 'deepmodeling'
+    strategy:
+      matrix:
+        dockerfile: ["dev"]
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+
+      - name: Setup Docker Buildx
+        uses: docker/setup-buildx-action@v2
+
+      - name: Login to GitHub Container Registry
+        uses: docker/login-action@v2
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Login to Aliyun Registry
+        uses: docker/login-action@v2
+        with:
+          registry: registry.dp.tech
+          username: ${{ secrets.DP_HARBOR_USERNAME }}
+          password: ${{ secrets.DP_HARBOR_PASSWORD }}
+
+      - name: Build and Push Container
+        uses: docker/build-push-action@v4
+        with:
+          tags: |
+            ghcr.io/deepmodeling/deeptb-${{ matrix.dockerfile }}:latest
+            registry.dp.tech/deepmodeling/deeptb-${{ matrix.dockerfile }}:latest
+          file: Dockerfile.${{ matrix.dockerfile }}
+          cache-from: type=registry,ref=ghcr.io/deepmodeling/deeptb-${{ matrix.dockerfile }}:latest
+          cache-to: type=inline
+          push: true
diff --git a/.github/workflows/image.yml b/.github/workflows/image.yml
@@ -0,0 +1,50 @@
+name: Build Image
+
+on:
+  workflow_dispatch:
+  push:
+    tags:
+      - 'v*'
+jobs:
+  build_container_and_push:
+    runs-on: ubuntu-latest
+    if: github.repository_owner == 'deepmodeling'
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+
+      - name: Docker meta
+        id: meta
+        uses: docker/metadata-action@v4
+        with:
+          images: |
+            ghcr.io/deepmodeling/deeptb
+            registry.dp.tech/deepmodeling/deeptb
+          tags: |
+            type=semver,pattern={{version}}
+            type=raw,value=latest,enable=${{ github.event_name == 'workflow_dispatch' }}
+
+      - name: Setup Docker Buildx
+        uses: docker/setup-buildx-action@v2
+
+      - name: Login to GitHub Container Registry
+        uses: docker/login-action@v2
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Login to Aliyun Registry
+        uses: docker/login-action@v2
+        with:
+          registry: registry.dp.tech
+          username: ${{ secrets.DP_HARBOR_USERNAME }}
+          password: ${{ secrets.DP_HARBOR_PASSWORD }}
+
+      - name: Build and Push Container
+        uses: docker/build-push-action@v4
+        with:
+          tags: ${{ steps.meta.outputs.tags }}
+          file: Dockerfile
+          push: true
+          labels: ${{ steps.meta.outputs.labels }}
diff --git a/.github/workflows/unit_test.yml b/.github/workflows/unit_test.yml
@@ -0,0 +1,44 @@
+name: DeePTB tests.
+
+on:
+  pull_request:
+    paths-ignore:
+      - 'docs/**'
+
+jobs: 
+  build:
+    runs-on: self-hosted
+    outputs:
+      output1: ${{ steps.s1.outputs.test }}
+      output2: ${{ steps.s2.outputs.test }}
+      output3: ${{ steps.s3.outputs.test }}
+    if: github.repository_owner == 'deepmodeling'
+    container: ghcr.io/deepmodeling/deeptb:latest
+    steps: 
+      - name: Checkout
+        id: s1
+        uses: actions/checkout@v3
+        with:
+          ref: "refs/pull/${{ github.event.number }}/merge"
+      - name: Install DeePTB
+        id: s2
+        run: |
+          exec bash
+          conda activate deeptb
+          pip install .
+          pip install pytest
+      - name: Run Test
+        id: s3
+        run: |
+          exec bash
+          conda activate deeptb
+          pytest ./dptb/tests/
+  job2:
+    runs-on: self-hosted
+    needs: build
+    steps:
+      - env:
+          OUTPUT1: ${{needs.build.outputs.output1}}
+          OUTPUT2: ${{needs.build.outputs.output2}}
+          OUTPUT3: ${{needs.build.outputs.output3}}
+        run: echo "$OUTPUT1 $OUTPUT2 $OUTPUT3 ????"
diff --git a/Dockerfile b/Dockerfile
@@ -1,9 +1,25 @@
-FROM python:3.10
-RUN pip install torch
-RUN pip install torchsort 
-RUN pip install numpy scipy spglib matplotlib 
-RUN pip install ase   
-RUN pip install pytest
-RUN pip install future
-RUN pip install pyyaml
-RUN pip install dargs==0.3.3
+FROM ubuntu:20.04
+SHELL ["/bin/bash", "-c"]
+ENV DEBIAN_FRONTEND=noninteractive
+RUN apt-get update && apt-get install wget -y && apt-get clean all
+RUN apt update && apt install -y --no-install-recommends git
+
+RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh && \
+    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda && \
+    /opt/miniconda/bin/conda init bash && \
+    rm -rf Miniconda3-latest-Linux-x86_64.sh && \ 
+    rm -rf /var/lib/apt/lists/*
+
+ENV PATH=/opt/miniconda/bin:$PATH
+
+RUN git clone https://github.com/deepmodeling/DeePTB.git && \
+    conda create -n deeptb python=3.8 -c conda-forge -y && \
+    conda init && \
+    source activate deeptb && \
+    cd ./DeePTB && \
+    pip install . && \
+    cd .. && \
+    rm ./DeePTB -r && \
+    conda clean --all -y && \
+    rm -rf /root/.cache/pip && \
+    echo "source activate deeptb" >> ~/.bashrc
diff --git a/Dockerfile.dev b/Dockerfile.dev
@@ -0,0 +1,25 @@
+FROM ubuntu:20.04
+SHELL ["/bin/bash", "-c"]
+ENV DEBIAN_FRONTEND=noninteractive
+RUN apt-get update && apt-get install wget -y && apt-get clean all
+RUN apt update && apt install -y --no-install-recommends git
+
+RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh && \
+    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda && \
+    /opt/miniconda/bin/conda init bash && \
+    rm -rf Miniconda3-latest-Linux-x86_64.sh && \ 
+    rm -rf /var/lib/apt/lists/*
+
+ENV PATH=/opt/miniconda/bin:$PATH
+
+RUN git clone https://github.com/deepmodeling/DeePTB.git -b dev && \
+    conda create -n deeptb python=3.8 -c conda-forge -y && \
+    conda init && \
+    source activate deeptb && \
+    cd ./DeePTB && \
+    pip install . && \
+    cd .. && \
+    rm ./DeePTB -r && \
+    conda clean --all -y && \
+    rm -rf /root/.cache/pip && \
+    echo "source activate deeptb" >> ~/.bashrc
diff --git a/Dockerfile.gitlab b/Dockerfile.gitlab
@@ -0,0 +1,9 @@
+FROM python:3.10
+RUN pip install torch
+RUN pip install torchsort 
+RUN pip install numpy scipy spglib matplotlib 
+RUN pip install ase   
+RUN pip install pytest
+RUN pip install future
+RUN pip install pyyaml
+RUN pip install dargs==0.3.3