Deepmd Install

Install DeePMD-kit

Use the official documentation as the source of version-specific commands. This skill selects the shortest suitable installation path, applies a small set of safety rules, and verifies the requested runtime. It does not duplicate the full installation manual.

1. Establish the target

Determine only the choices that affect installation:

• DeePMD-kit release or Git ref;
• PyTorch, TensorFlow, JAX, or Paddle backend, or a backend-neutral C/C++ library;
• CPU, NVIDIA CUDA, or ROCm runtime;
• Python only, packaged LAMMPS, C/C++, or source-built LAMMPS;
• existing environment or a new user-approved environment.

If the user does not request a development version, prefer the current stable release. When no method is specified, recommend a source install if the machine has the required compiler and the user accepts the build time; otherwise choose the shortest supported package path. Do not create a new environment when the user requires an existing one. Ask only for a missing choice that changes the installation path.

The backend-neutral choice applies only to the C/C++ interface and requires a compatible backend plugin at runtime. It is not a Python installation target.

Inspect the OS, architecture, Python version and prefix, package manager, and requested accelerator before changing the machine. Resolve the selected Python executable to an absolute path and use "<absolute-python>" -m pip; do not rely on a bare pip or shell activation persisting between commands.

2. Read the matching documentation

Assume no local DeePMD-kit checkout exists. Fetch the documentation before rendering an install command:

1. Use the agent's browser or web-fetch tool to open the direct official page, not a search-result summary.

2. For a release, open the Releases page, record its tag, and use the matching versioned documentation.

3. If the page is missing or no web-fetch tool is available, fetch the needed Markdown file from that exact tag or commit:

   curl -fsSL --retry 2 \
       "https://raw.githubusercontent.com/deepmodeling/deepmd-kit/<REF>/doc/install/<FILE>.md"
   

4. If direct GitHub access fails, fetch the same path and exact ref from the official Gitee mirror. Reject an HTTP failure, empty response, HTML error page, or missing ref.

Read references/official-docs.md for the URL map, version-selection rules, exact repository paths, and network fallback. Use the docs matching the selected version, not latest for an older release.

The commands below describe executable and argument boundaries; they are not text-substitution templates. Pass dynamic values through an argument array with shell evaluation disabled, such as a process API's shell=False, and pass environment variables through a process environment map. If only a shell string is available, escape each complete value with the target shell's canonical quoting (shlex.quote for POSIX). Reject NUL, newline, and other control characters; double quotes alone are not a safety boundary. Keep option-looking inputs behind the documented option boundary. Apply any changed requirements from the matching official page before execution.

3. Choose one installation path

pip

Use pip for a released Python package and optional packaged LAMMPS. Start from the backend tab in the official easy-install page:

Add lmp or ipi to the extras only when requested and supported by the selected backend and platform. Normalize the selected release tag to its package version, for example v3.1.3 to 3.1.3, and append an exact == constraint to the DeePMD-kit requirement after any extras. Install through the absolute target Python:

"<absolute-python>" -m pip install \
    "<deepmd-requirement-with-extras>==<selected-release-version>"

conda

Use conda-forge for a released package when the user prefers conda:

"<absolute-conda-or-mamba>" create -n "<environment-name>" \
    -c conda-forge "deepmd-kit==<selected-release-version>"

Normalize the selected release tag as for pip and use Conda's exact == MatchSpec. Add lammps or distributed-training packages only when requested. Follow the linked conda-forge CUDA guidance rather than inventing a toolkit pin. After creation, resolve the environment's absolute Python before verification.

dp1s

Use the official one-second installer when the user selects it. Show the remote script command and obtain confirmation before piping it to a shell:

curl -fsSL https://dp1s.deepmodeling.com | bash

Read the dp1s repository for DP1S_HOME, version selection, release-candidate, and PATH-update options. Resolve the installed dp entry point and its Python prefix instead of assuming that DP1S_HOME is the Python environment.

Offline package

Use the exact asset for the selected release, OS, architecture, and runtime from the official GitHub Releases page. Follow the release instructions to assemble split files, verify the published checksum when available, and run the completed installer. Never execute a partial download, an HTML response, or an asset selected only by a similar filename.

Docker

Pull the exact official image tag selected from the package page. For current official images, the DeePMD environment is under /opt/deepmd-kit; confirm the selected image's absolute sys.executable and sys.prefix before using it. The minimal CPU check is:

docker pull "<official-image:tag>"
docker run --rm --entrypoint /opt/deepmd-kit/bin/python \
    "<official-image:tag>" -c \
    "import sys, deepmd; print(sys.executable, sys.prefix, deepmd.__version__)"

Use a different absolute interpreter only when the selected image definition documents it. For packaged LAMMPS, run the binary inside the same container:

docker run --rm --entrypoint /opt/deepmd-kit/bin/lmp \
    "<official-image:tag>" -h

A host-side lmp does not verify the image. Mount inputs read-only, and add explicit GPU device selection for CUDA.

Source Python (recommended)

Use source installation for a reproducible build from a selected stable tag, an unreleased feature, a custom build, or ROCm. Reject a remote or ref beginning with -, then clone and resolve the selected ref safely:

git clone --no-checkout -- \
    https://github.com/deepmodeling/deepmd-kit.git "<source-directory>"
git -C "<source-directory>" fetch --tags -- origin "<validated-ref>"
git -C "<source-directory>" checkout --detach FETCH_HEAD
git -C "<source-directory>" rev-parse HEAD

If GitHub is unavailable, use the official mirror at https://gitee.com/deepmodeling/deepmd-kit.git and resolve the same validated ref. Do not obtain installation instructions or source through an unauthenticated proxy.

Read doc/install/install-from-source.md at that exact commit, install the selected backend first, and apply only the documented build variables. Render the target-defining variables in the same invocation so build defaults cannot select another runtime or backend:

DP_VARIANT="<cpu|cuda|rocm>" \
    DP_ENABLE_TENSORFLOW="<0|1>" \
    DP_ENABLE_PYTORCH="<0|1>" \
    "<absolute-python>" -m pip install "<absolute-source-directory>"

Enable only the TensorFlow or PyTorch compiled support requested by the user. For a Python-only JAX or Paddle installation, set both backend variables to 0 unless the matching documentation requires compiled support. Add the documented CUDAToolkit_ROOT or ROCM_ROOT to the same invocation when the selected runtime requires an explicit toolkit root.

Keep source, build, and install locations distinct.

Pre-compiled C library

Use this route only when the official page provides an artifact for the selected version, platform, and backend. Download and unpack it into a dedicated prefix, then follow the same page for CMake discovery and optional LAMMPS plugin use. Do not substitute a Python wheel or a C library from another release.

C/C++ interface and LAMMPS

For C/C++, choose the backend-enabled or backend-neutral section of the matching source-install page; do not guess CMake options or backend library roots. A backend-neutral build must set ALLOW_NO_BACKEND=ON, build only the C/C++ libraries, and provide a compatible backend plugin at runtime. For LAMMPS, use a packaged lmp when it satisfies the request. Otherwise follow the matching built-in or plugin instructions after the C/C++ interface succeeds. Enable Kokkos only when the requested LAMMPS runtime requires it, and select the architecture supported by that exact LAMMPS/Kokkos source tree.

4. Verify the requested interface

An installation is complete only after the requested public interface runs:

1. Print sys.executable, sys.prefix, deepmd.__version__, and deepmd.__file__ with the selected absolute Python.
2. For pip or conda, normalize the selected release tag and deepmd.__version__ with packaging.version.Version(...).public; fail if they differ. For source, verify the resolved Git commit and installation origin separately.
3. Import the selected backend (deepmd.pt, deepmd.tf, deepmd.jax, or deepmd.pd) and run one minimal tensor operation on the requested device.
4. Run the installed dp --version and backend-specific help.
5. For C/C++, confirm the installed headers/libraries, then load a built library or run a linked client so the platform loader resolves its dynamic dependencies.
6. For LAMMPS, run the selected binary with -h, require the exact DeePMD pair style needed by the model, and run a short documented example.
7. For Docker, perform all applicable checks inside the selected image.

On failure, stop at the first failing check and read references/failure-modes.md. Report the selected method, version or commit, environment identity, commands executed, observed verification results, and anything that remains unverified.