It is recommended to first set up a virtual environment using Conda:
conda create -n pyzentropy python=3.12
conda activate pyzentropy
Clone the main branch of the repository:
git clone https://github.com/nhew1994/pyzentropy.git
Or clone a specific branch:
git clone -b <branch_name> https://github.com/nhew1994/pyzentropy.git
Then move to pyzentropy directory and install in editable (-e) mode.
cd pyzentropy
python -m pip install -e .
Click the badge below to open the project in GitHub Codespaces.
Then, browse the examples/codespace folder to explore and run the example notebooks:
| Notebooks | Description |
|---|---|
| Fe3Pt | Example of applying zentropy to the 3 lowest energy configurations in Fe3Pt 12-atom supercell. The Helmholtz energies were calculated using the energy–volume curves and the Debye–Grüneisen model. |