himatcal 0.1.8

High throughput material calculation

himatcal

Some scripts to perform material simulation.

[!WARNING] 🚧 This repository is still under construction. 🚧

Installation

This project uses Poetry for dependency management. To install the package and its dependencies:

1. First, ensure you have Poetry installed:

   curl -sSL https://install.python-poetry.org | python3 -
   

2. Clone the repository and install dependencies:

   git clone https://github.com/CCSun21/himatcal.git
   cd himatcal
   poetry install
   

3. To activate the virtual environment:

   poetry shell
   

Optional dependencies are organized into groups. To install specific groups:

• For molecule-related features: poetry install --with molecule
• For development tools: poetry install --with dev