Installation¶

Two variants are available depending on which functionality you need.

Download the repository from github:

git clone https://github.com/MPA2suite/smooth-disorder.git
cd smooth-disorder

Requirements¶

Python 3.12 or later

BNE only (lightweight)¶

Installs the Bond-Network Entropy module with Jupyter and the test suite. No phonopy or PyTorch required.

Using the provided setup script:

bash setup_bne.sh

Or manually, from the repository root:

python3.12 -m venv .venv_bne
source .venv_bne/bin/activate
pip install -e ".[jupyter,dev]"

BNE + Disorder Linewidth¶

Installs everything above plus PyTorch and phonopy.

Manually, from the repository root:

python3.12 -m venv .venv_dl
source ./.venv_dl/bin/activate

pip install --upgrade pip
pip install numpy
pip install phonopy
pip install -e ".[dl,jupyter,dev]"

See also the provided setup script for optimization flags: setup_dl.sh.

Note

For platform-specific phonopy installation instructions, see the phonopy documentation.

Phono3py installation for AF diffusivity calculation¶

See the provided setup script with optional optimization flags in setup_phono3py.sh.

Note

For platform-specific phonopy and phono3py installation instructions, see the phonopy and phono3py documentations.

Running tests¶

pytest tests/ -m "not slow" -v   # fast tests only
pytest tests/ -v                 # full suite (~4 min)