Merge branch 'master' into eval_desc_auto_batch_size

Author: njzjz

.devcontainer/README.md

@@ -13,7 +13,7 @@ The following packages are installed into the Python environment `.venv`:
 - LAMMPS
 - MPICH
 - CMake
-- pre-commit (including hooks)
+- prek (including hooks)
 - Test packages including pytest
 - Doc packages including sphinx
 

.devcontainer/build_py.sh

@@ -5,4 +5,4 @@ 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
-pre-commit install
+prek install

.devcontainer/devcontainer.json

@@ -6,7 +6,7 @@
   "features": {
     "ghcr.io/devcontainers/features/github-cli:1": {}
   },
-  "postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && pre-commit install-hooks",
+  "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",

.github/DISCUSSION_TEMPLATE/README.md

@@ -0,0 +1,13 @@
+# 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

@@ -0,0 +1,92 @@
+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

@@ -37,6 +37,7 @@ body:
         - docker
         - pip
         - Built from source
+        - dp1s
         - Others (write below)
     validations:
       required: true

.github/labeler.yml

@@ -30,9 +30,6 @@ C:
 LAMMPS:
   - changed-files:
       - any-glob-to-any-file: source/lmp/**/*
-Gromacs:
-  - changed-files:
-      - any-glob-to-any-file: source/gmx/**/*
 i-PI:
   - changed-files:
       - any-glob-to-any-file: source/ipi/**/*