Installation

Note

The basic energy/force/stress are essentially bug-free, but some advanced features may still contain bugs. Therefore, it is recommended to always use the latest commit on GitHub.

It is recommended to use conda/mamba to create a clean environment.

# python < 3.14
conda create -n tace python=3.12.11 -y
conda activate tace

If your system is too old and the GCC version is outdated, installing the following packages first and then installing TACE may help save you from trouble.

# micromamba install -c conda-forge compilers openblas cmake pkg-config hdf5 h5py
conda install -c conda-forge compilers openblas cmake pkg-config hdf5 h5py

You can install the package in ways as described below.

Install from Source (recommended)

git clone https://github.com/xvzemin/tace.git
cd tace
pip install .

Install via pip (not recommended)

pip install tace