AMMBER-Thermo: GLiquid

Overview

GLiquid is a Python-based tool designed for fitting DFT-referenced liquid free energies for the thermodynamic modeling of two-component systems. It integrates Jupyter notebooks, interactive Plotly visualizations, and the Materials Project API to seamlessly fit and adjust non-ideal mixing parameters to describe the liquid phase. Future versions will support the use of fitted binary liquid free energies to interpolate multicomponent phase diagrams

Installation

1. Clone the Repository

Open your terminal and clone the repository to the folder where you want to store it locally. This step can also be done through downloading the zip file and unpacking it to your local directory

cd "some_local_directory"
git clone https://github.com/willwerj/gliquid_python.git

2. Create an Environment

If you use a conda environment manager:

conda create --name gliquid-env python==3.10  # Python 3.11 & 3.12 also supported
conda activate gliquid-env

or if using venv:

# Linux Shell:
py -3.10 -m venv gliquid-env
source gliquid-env/bin/activate

# Windows Powershell:                                                                
py -3.10 -m venv gliquid-env
Set-ExecutionPolicy -ExecutionPolicy RemoteSigned -Scope Process # As needed                                                
gliquid-env\Scripts\Activate.ps1      

3. Install Dependencies

Then, install the gliquid dependencies. For now, this is done locally

# Pip package installation
pip install .

4. Get your API Key

Visit the Materials Project Website and create an account if you don’t already have one. You will need to log in to receive an API key, which you will then need to copy and paste into the first block of either jupyter notebook to use the Materials Project API.

Usage

If using jupyter, you will first need to export your environment to the jupyter notebook kernel. Then, navigate to the notebooks directory and run. If your IDE supports jupyter notebooks, configure and run in your IDE instead.

# Run these only if using jupyter to host notebooks
python -m ipykernel install --user --name=gliquid-env
cd notebooks
jupyter notebook

License

MIT License.