Dev

.github/ISSUE_TEMPLATE/bug-report.yml

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+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 🎉!

.github/ISSUE_TEMPLATE/documentation.yml

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+name: Docs
+description: For users or developers to report issues related to software documentation, such as missing or incomplete documentation, or documentation that is difficult to understand.
+labels: [Docs]
+assignees: Qiangqiang Gu
+body:
+- type: textarea
+  attributes:
+    label: Details
+    description: |
+      Please provide details about the documentation issue you are experiencing. Include any relevant information such as the specific section of the documentation, the information that is missing or unclear, and any suggestions for improvement. 
+    placeholder: |
+      Example: The documentation for the band structure calculations is missing. I have read the online manual, but I am still not sure how to do it. My suggestion is to add a new section to the online manual that describes this.
+  validations:
+      required: true
+- type: markdown
+  attributes:
+    value: >
+      Thank you for reporting this documentation issue. We will review and update the documentation as necessary. 📚

.github/ISSUE_TEMPLATE/feature-request.yml

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+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 🎉!

.github/ISSUE_TEMPLATE/help-wanted.yml

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+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 🎉!

.github/ISSUE_TEMPLATE/software-enhancements.yml

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+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 🎉!

.github/ISSUE_TEMPLATE/tests.yml

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+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 🎉!

.github/workflows/devcontainer.yml

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+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

.github/workflows/image.yml

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+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 }}

.github/workflows/unit_test.yml

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+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 ????"

.readthedocs.yaml

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+# .readthedocs.yaml
+# Read the Docs configuration file
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
+# Required
+version: 2
+
+formats: all
+
+# Build documentation in the docs/ directory with Sphinx
+sphinx:
+   configuration: docs/conf.py
+
+# Optionally set the version of Python and requirements required to build your docs
+python:
+   version: 3.8
+   install:
+   - requirements: docs/requirements.txt

Dockerfile

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-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