merge from origin

.clang-format

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+---
+BasedOnStyle: Google
+BinPackParameters: false
+InsertBraces: true
+...

.devcontainer/Dockerfile

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+FROM mcr.microsoft.com/devcontainers/cpp:1-ubuntu-24.04
+
+COPY --from=ghcr.io/astral-sh/uv:latest /uv /uvx /bin/

.devcontainer/README.md

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+# DeePMD-kit devcontainer environment
+
+This [devcontainer](https://vscode.js.cn/docs/devcontainers/devcontainer-cli) environment setups Python and C++ environment to develop DeePMD-kit.
+One can setup locally or use [GitHub Codespaces](https://docs.github.com/en/codespaces) by clicking the Code button on the DeePMD-kit repository page.
+The whole setup process requires about 10 minutes, so one needs to be patient.
+
+## Python environment
+
+The following packages are installed into the Python environment `.venv`:
+
+- DeePMD-kit (in edit mode)
+- Backends including TensorFlow, PyTorch, JAX
+- LAMMPS
+- MPICH
+- CMake
+- prek (including hooks)
+- Test packages including pytest
+- Doc packages including sphinx
+
+## C++ interface
+
+The C++ interface with TensorFlow and PyTorch support is installed into `dp` directory.
+
+When calling and debuging LAMMPS with DeePMD-kit, use the following scripts instead of the regular `lmp`:
+
+- `.devcontainer/lmp`
+- `.devcontainer/gdb_lmp`
+
+Use the following scripts for `pytest` with LAMMPS:
+
+- `.devcontainer/pytest_lmp`
+- `.devcontainer/gdb_pytest_lmp`
+
+## Rebuild
+
+Usually the Python package does not need to reinstall.
+But when one wants to recompile the C++ code, the following scripts can be executed.
+
+- `.devcontainer/build_cxx.sh`
+- `.devcontainer/build_py.sh`

.devcontainer/build_cxx.sh

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+#!/bin/bash
+set -ev
+
+NPROC=$(nproc --all)
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+mkdir -p ${SCRIPT_PATH}/../buildcxx/
+cd ${SCRIPT_PATH}/../buildcxx/
+cmake -D ENABLE_TENSORFLOW=ON \
+	-D ENABLE_PYTORCH=ON \
+	-D ENABLE_PADDLE=ON \
+	-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
+	-D LAMMPS_VERSION=stable_22Jul2025_update2 \
+	-D CMAKE_BUILD_TYPE=Debug \
+	-D BUILD_TESTING:BOOL=TRUE \
+	-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \
+	${SCRIPT_PATH}/../source
+cmake --build . -j${NPROC}
+cmake --install .

.devcontainer/build_py.sh

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+#!/bin/bash
+set -ev
+
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+cd ${SCRIPT_PATH}/..
+
+uv sync --dev --python 3.12 --extra cpu --extra torch --extra jax --extra lmp --extra test --extra docs
+prek install

.devcontainer/devcontainer.json

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+{
+  "name": "DeePMD-kit",
+  "build": {
+    "dockerfile": "Dockerfile"
+  },
+  "features": {
+    "ghcr.io/devcontainers/features/github-cli:1": {}
+  },
+  "postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && prek install-hooks",
+  "remoteEnv": {
+    "PATH": "${containerEnv:PATH}:${containerWorkspaceFolder}/.venv/bin",
+    "DP_ENABLE_PYTORCH": "1",
+    "DP_VARIANT": "cpu",
+    "UV_EXTRA_INDEX_URL": "https://download.pytorch.org/whl/cpu"
+  }
+}

.devcontainer/download_libtorch.sh

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+#!/bin/bash
+set -ev
+
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+cd ${SCRIPT_PATH}/..
+
+wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.8.0%2Bcpu.zip -O ~/libtorch.zip
+unzip ~/libtorch.zip

.devcontainer/gdb_lmp

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+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	gdb ${SCRIPT_PATH}/../.venv/lib/python3.12/site-packages/lammps/lmp "$@"

.devcontainer/gdb_pytest_lmp

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+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	gdb --args python -m pytest -s "$@"

.devcontainer/lmp

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+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	${SCRIPT_PATH}/../.venv/bin/lmp "$@"

.devcontainer/pytest_lmp

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+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	python -m pytest "$@"

.git-blame-ignore-revs

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+# .git-blame-ignore-revs
+# pre-commit
+97c38bb4235c9a440bd61a2459e330dba78269fa

.git_archival.txt

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+node: $Format:%H$
+node-date: $Format:%cI$
+describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$

.gitattributes

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+# do not show up detailed difference on GitHub
+source/3rdparty/* linguist-generated=true
+source/3rdparty/README.md linguist-generated=false
+.git_archival.txt  export-subst

.github/DISCUSSION_TEMPLATE/README.md

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+# Discussion Templates
+
+This directory contains GitHub Discussion category forms for DeePMD-kit.
+
+## Active template
+
+- `q-a.yml` → **Q&A**
+
+## Notes
+
+- The filename must match the discussion category slug exactly.
+- GitHub Discussion forms only support a limited set of top-level keys, such as `title`, `labels`, and `body`.
+- This Q&A template is intentionally lightweight; most fields are optional and should be filled only when relevant.

.github/DISCUSSION_TEMPLATE/q-a.yml

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+title: "[Q&A] "
+labels: ["question"]
+body:
+  - type: markdown
+    attributes:
+      value: |
+        Use this form for Q&A discussions.
+
+        This template is intentionally lightweight.
+        **Only fill the technical fields below if they are relevant to your question.**
+
+        If your question is about using DeePMD-kit or diagnosing a problem, version info and a minimal reproducible example can help others answer faster.
+  - type: textarea
+    id: question
+    attributes:
+      label: Question
+      description: Please describe your question clearly.
+      placeholder: What would you like to ask?
+      value:
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: DeePMD-kit Version
+      description: "If applicable: `dp --version`."
+      placeholder: "e.g., 2.2.7"
+    validations:
+      required: false
+  - type: input
+    id: backend-version
+    attributes:
+      label: Backend and its version
+      description: "If applicable: the backend and its version will be printed when running DeePMD-kit, e.g. TensorFlow v2.15.0."
+      placeholder: "e.g., TensorFlow v2.15.0"
+    validations:
+      required: false
+  - type: textarea
+    id: other-version
+    attributes:
+      label: Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
+      description: "If applicable, specify your platform or environment details."
+      placeholder:
+      value:
+    validations:
+      required: false
+  - type: textarea
+    id: details
+    attributes:
+      label: Details
+      description: "If applicable, add more context such as what you are trying to do, what you have tried, and where you got stuck."
+      placeholder:
+      value:
+    validations:
+      required: false
+  - type: textarea
+    id: reproducible-example
+    attributes:
+      label: Reproducible Example, Input Files, and Commands
+      description: |
+        If applicable, provide a minimal reproducible example.
+        For software-usage questions, this is often the fastest way to get a useful answer.
+      placeholder: |
+        Commands:
+        ```bash
+        dp train input.json
+        ```
+
+        Input / config:
+        ```json
+        {
+          "model": {}
+        }
+        ```
+
+        Expected behavior:
+        ...
+
+        Actual behavior / error message:
+        ...
+      value:
+    validations:
+      required: false
+  - type: textarea
+    id: further
+    attributes:
+      label: Further Information, Files, and Links
+      description: Put any additional information here, including links to docs, papers, related issues, screenshots, or external resources.
+      placeholder:
+      value:
+    validations:
+      required: false

.github/ISSUE_TEMPLATE/bug-report.yml

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+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: backend-version
+    attributes:
+      label: Backend and its version
+      description: "The backend and its version will be printed when running DeePMD-kit, e.g. TensorFlow v2.15.0."
+    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
+        - dp1s
+        - 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

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+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

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+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