pyzentropy 0.1.0

Implementing recursive entropy in first-principles thermodynamics

pyzentropy

Installation

Recommended: Create a Virtual Environment

Using Conda:

conda create -n pyzentropy python=3.12
conda activate pyzentropy

Install pyzentropy

From PyPI (coming soon)

python -m pip install pyzentropy

_{PyPI installation will be available in a future release. For now, please install from source as described below.}

From Source

Clone the repository:

git clone https://github.com/nhew1994/pyzentropy.git
cd pyzentropy
python -m pip install -e .

Or clone a specific branch:

git clone -b <branch_name> https://github.com/nhew1994/pyzentropy.git
cd pyzentropy
python -m pip install -e .

Example notebooks

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.