Installation

Requirements

• Python 3.7 or higher

• ase — Atomic Simulation Environment

• numpy, scipy, matplotlib, pandas

• scikit-learn

• dscribe

• numba

• pymatgen

Install from PyPI

The easiest way to install AtomicAI is via pip:

pip install AtomicAI

Upgrade an existing installation:

pip install --upgrade AtomicAI

Install from Source

To install the latest development version directly from GitHub:

git clone https://github.com/selvachandrasekaranselvaraj/AtomicAI.git
cd AtomicAI
pip install -e .

Verify Installation

python -c "import AtomicAI; print('AtomicAI installed successfully')"
generate_descriptors --help