Installation

Prerequisites

Before installing IANN, ensure you have the following prerequisites:

• Python 3.7 or higher

• PyTorch 1.9 or higher

To install PyTorch, visit the official PyTorch website for installation instructions specific to your system.

Here is an example of how to install PyTorch on a Linux machine with CUDA support:

# Choose Stable, Linux, Pip, Python, CUDA 11.8
pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118

Installing IANN

You can install IANN using pip:

# Clone the repository
git clone https://github.com/changzhiai/IANN.git
cd IANN

# Install with pip
pip install .

Note

If you encounter a C++ compilation error (e.g. must #include <typeinfo> before using typeid) when installing dependencies like asap3 due to compiler version incompatibility, you can fix it by exporting the compiler flag before installation:

export CXXFLAGS="-include typeinfo"
pip install .

GPU Support

For GPU acceleration, make sure you have CUDA installed and PyTorch with CUDA support:

# Check if PyTorch is using CUDA
python -c "import torch; print(torch.cuda.is_available())"

Verifying Installation

To verify your installation, you can run:

import iann

# Print the version of IANN
print(iann.__version__)

If no error occurs, IANN has been installed successfully.

LAMMPS Interface Support

To use IANN in LAMMPS, you need to install the LAMMPS interface. Please see LAMMPS plugins installation section LAMMPS Interface for more details.