Installation¶

Prerequisites¶

moTSart requires conda (or mamba) because xTB is distributed via conda-forge.

We recommend installing Miniforge (includes mamba):

LinuxmacOS (Apple Silicon)

wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh
bash Miniforge3-Linux-x86_64.sh
~/miniforge3/bin/conda init bash
exec bash

curl -L -O https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-MacOSX-arm64.sh
chmod +x Miniforge3-MacOSX-arm64.sh
bash Miniforge3-MacOSX-arm64.sh
exec zsh

Install moTSart¶

Create the environment, activate it, and install moTSart in editable mode:

conda env create -f environment.yml
conda activate motsart
pip install -e .

Optional Dependencies¶

Pysisyphus (reaction path optimization)¶

pip install pysisyphus

GPU4PySCF (Linux only, GPU-accelerated DFT)¶

pip install pyscf gpu4pyscf-cuda12x

PyTorch & PyTorch Geometric¶

Required for learning. Install the version matching your platform:

Linux (CUDA 12.4)macOS (CPU)

pip install --index-url https://download.pytorch.org/whl/cu124 'torch==2.6.0' 'torchvision==0.21.0'
pip install -f https://data.pyg.org/whl/torch-2.6.0+cu124.html \
    pyg-lib torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric

pip install torch==2.6.0 torchvision==0.21.0 torchaudio==2.6.0
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv torch_geometric \
    -f https://data.pyg.org/whl/torch-2.6.0+cpu.html

External Software¶

xTB¶

Installed via the conda environment. Verify:

xtb --version

ORCA 6.1 (optional, for DFT validation)¶

Download ORCA and configure its path in your environment config (see Configuration).