Devel update

.github/ISSUE_TEMPLATE/bug-report.yml

@@ -0,0 +1,69 @@
+name: Bug report
+description: Create a bug report to help us eliminate issues and improve deepmd-kit.
+title: "[BUG] _Replace With Suitable Title_"
+labels: bug
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Bug summary
+      description: Please provide a clear and concise description of what the bug is.
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: DeePMD-kit Version
+      description: "`dp --version`"
+    validations:
+      required: true
+  - type: input
+    id: tf-version
+    attributes:
+      label: TensorFlow Version
+      description: "The version will be printed when running DeePMD-kit."
+    validations:
+      required: true
+  - type: dropdown
+    id: installation-way
+    attributes:
+      label: How did you download the software?
+      options:
+        - Offline packages
+        - conda
+        - docker
+        - pip
+        - Built from source
+        - Others (write below)
+    validations:
+      required: true
+  - type: textarea
+    id: log
+    attributes:
+      label: Input Files, Running Commands, Error Log, etc.
+      description: "Please provide necessary information including input file, running commands, error log , etc., AS  DETAILED AS POSSIBLE to help locate and reproduce your problem. WARNING: Do not use image to show error log! Paste texts in a code block instead."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: reproduce
+    attributes:
+      label: Steps to Reproduce
+      description: "Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications
+      placeholder: 
+      value:
+    validations:
+      required: false

.github/ISSUE_TEMPLATE/config.yml

@@ -0,0 +1,5 @@
+blank_issues_enabled: false
+contact_links:
+  - name: Request for Help
+    url: https://github.com/deepmodeling/deepmd-kit/discussions/491
+    about: If you have a usage question

.github/ISSUE_TEMPLATE/feature-request.yml

@@ -0,0 +1,33 @@
+name: Feature request
+description: Suggest an idea for this project.
+title: "[Feature Request] _Replace with Title_"
+labels: enhancement
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Summary
+      description: "Please provide a brief and concise description of the suggested feature or change"
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: details
+    attributes:
+      label: Detailed Description
+      description: "Please explain how you would like to see deepmd-kit enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications
+      placeholder: 
+      value:
+    validations:
+      required: false

.github/ISSUE_TEMPLATE/generic-issue.yml

@@ -0,0 +1,47 @@
+name: Generic issue
+description: For issues that do not fit any of the other categories.
+title: _Replace With a Descriptive Title_
+labels: wontfix
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Summary
+      description: "Please provide a clear and concise description of what the question is."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: DeePMD-kit Version
+      description: "`dp --version`"
+    validations:
+      required: true
+  - type: input
+    id: tf-version
+    attributes:
+      label: TensorFlow Version
+      description: "The version will be printed when running DeePMD-kit."
+    validations:
+      required: true
+  - type: textarea
+    id: other-version
+    attributes:
+      label: Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
+      description: "If applicable, specify what platform you are running on."
+      placeholder: 
+      value:
+    validations:
+      required: false
+  - type: textarea
+    id: details
+    attributes:
+      label: Details
+      description: "Please explain the issue in detail here."
+      placeholder: 
+      value:
+    validations:
+      required: true

.github/ISSUE_TEMPLATE/parameters.yml

@@ -0,0 +1,33 @@
+name: Parameters
+description: Make a suggestion for a change of input parameters or a new output to deepmd-kit.
+title: "[Parameters] _Replace With Suitable Title_"
+labels: documentation, enhancement
+assignees: []
+body:
+  - type: textarea
+    id: summary
+    attributes:
+      label: Summary
+      description: "Please provide a clear and concise description of what your request is."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: details
+    attributes:
+      label: Detailed Description
+      description: "Please explain how you would like to see deepmd-kit enhanced. Specify your material system, and exactly what behaviors or properties you are looking for, or what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation."
+      placeholder: 
+      value:
+    validations:
+      required: true
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications
+      placeholder: 
+      value:
+    validations:
+      required: false

.github/workflows/build_cc.yml

@@ -23,3 +23,4 @@ jobs:
         DP_VARIANT: ${{ matrix.variant }}
         CC: gcc-7
         CXX: g++-7
+        CONDA_OVERRIDE_CUDA: 11.3

.github/workflows/build_wheel.yml

@@ -28,7 +28,7 @@ jobs:
           CIBW_BUILD: "cp36-* cp37-* cp38-* cp39-*"
           CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/deepmodeling/manylinux2010_x86_64_tensorflow
           CIBW_BEFORE_BUILD: pip install tensorflow
-          CIBW_SKIP: "*-win32 *-manylinux_i686"
+          CIBW_SKIP: "*-win32 *-manylinux_i686 *-musllinux*"
         run: |
           python -m cibuildwheel --output-dir wheelhouse
       - uses: actions/upload-artifact@v2

.github/workflows/mirror_gitee.yml

@@ -8,11 +8,12 @@ concurrency:
 
 jobs:
   git-mirror:
+    if: github.repository_owner == 'deepmodeling'
     runs-on: ubuntu-latest
     steps:
       - uses: wearerequired/git-mirror-action@v1
         env:
           SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }}
         with:
-          source-repo: "git@github.com:deepmodeling/deepmd-kit.git"
+          source-repo: "https://github.com/deepmodeling/deepmd-kit.git"
           destination-repo: "git@gitee.com:deepmodeling/deepmd-kit.git"

.github/workflows/test_python.yml

@@ -65,6 +65,7 @@ jobs:
     - run: |
         sudo apt update
         sudo apt install gcc-${{ matrix.gcc }} g++-${{ matrix.gcc }}
+    - run: python -m pip install -U pip>=21.3.1
     - run: pip install -e .[cpu,test] codecov
       env:
         CC: gcc-${{ matrix.gcc }}

.gitignore

@@ -29,6 +29,9 @@ _templates
 API_CC
 doc/api_py/
 dp/
+dp_test/
+dp_test_cc/
 build_lammps/
+.idea/
 build_tests/
 build_cc_tests

.gitmodules

@@ -1,3 +1,3 @@
 [submodule "source/lib/src/cuda/cub"]
 	path = source/lib/src/cuda/cub
-	url = git://github.com/NVIDIA/cub.git
+	url = https://github.com/NVIDIA/cub.git

.readthedocs.yml

@@ -0,0 +1,8 @@
+version: 2
+build:
+  os: ubuntu-20.04
+  tools:
+    python: mambaforge-4.10
+conda:
+  environment: doc/environment.yml
+formats: all