QUIP

(โ˜… 399)

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

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# Installation Guide

1. Get the code
git clone https://github.com/libAtoms/QUIP

Downloads the entire project code from GitHub to your computer.

cd QUIP

Moves into the project folder you just downloaded.

2. Official Install Script

Easy Recommended
Prerequisites
  • Python 3 Python is required to use pip.
pip install quippy-ase

Installs the package published on PyPI directly โ€” no need to clone the source.

pip install 'f90wrap>=0.3.0'

Installs the package published on PyPI directly โ€” no need to clone the source.

pip install uv

Installs the package published on PyPI directly โ€” no need to clone the source.

pip install .

Installs the package published on PyPI directly โ€” no need to clone the source.

โœ… After installing, open a new terminal and run the program's version command (e.g. --version) to confirm it worked.

Pulled directly from this repo's README.

3. Docker

Easy
Prerequisites
  • Git Needed to download the project code from GitHub.
  • Docker Desktop Needed to build and run containers. Install it and keep it running in the background.
docker build -f docker/Dockerfile -t quip .

Builds a runnable image based on the Dockerfile.

docker run -p 8080:80 quip

Runs the built image as an actual container.

โœ… Run docker compose ps to check the containers are Up. If the README mentions a port, open http://localhost:PORT in your browser.

4. Python

Easy
Prerequisites
  • Git Needed to download the project code from GitHub.
  • Python 3 On Windows, be sure to check 'Add Python to PATH' during installation.
pip install quippy-ase

Installs the package published on PyPI directly โ€” no need to clone the source.

pip install 'f90wrap>=0.3.0'

Installs the package published on PyPI directly โ€” no need to clone the source.

pip install uv

Installs the package published on PyPI directly โ€” no need to clone the source.

uv pip install 'f90wrap>=0.3.0'

Installs the Python libraries listed in requirements.txt (or similar).

uv pip install numpy ase meson ninja

Installs the Python libraries listed in requirements.txt (or similar).

โœ… If it runs without errors and prints output in the terminal, it worked.

Pulled directly from this repo's README.

5. Make

Medium
Prerequisites
  • Git Needed to download the project code from GitHub.
  • Make Usually pre-installed on Linux/macOS. On Windows, install separately (e.g. via MSYS2 or WSL).
make distclean

Compiles the code based on the generated build configuration to produce an executable.

โœ… If it finishes without errors, it worked. Try running the generated executable directly.

Pulled directly from this repo's README.

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