himatcal 0.1.9

High throughput material calculation

himatcal

Some scripts to perform material simulation.

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

Installation

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

1. First, ensure you have uv installed:

   curl -LsSf https://astral.sh/uv/install.sh | sh
   

2. Clone the repository and install dependencies:

   git clone https://github.com/CCSun21/himatcal.git
   cd himatcal
   uv pip install -e .
   

3. To create and activate a virtual environment:

   uv venv
   source .venv/bin/activate  # On Unix/macOS
   # or
   .venv\Scripts\activate  # On Windows
   

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

• For molecule-related features: uv pip install -e ".[molecule]"
• For development tools: uv pip install -e ".[dev]"