Metadata-Version: 2.3
Name: himatcal
Version: 0.1.8
Summary: High throughput material calculation
License: BSD-3
Author: Congcong Sun
Author-email: suncongcong000@foxmail.com
Requires-Python: >=3.11,<3.13
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Requires-Dist: quacc (>=0.12.1,<0.13.0)
Project-URL: Documentation, https://CCSun21.github.io/himatcal/
Project-URL: Repository, https://github.com/CCSun21/himatcal
Project-URL: changelog, https://github.com/CCSun21/himatcal/blob/main/CHANGELOG.md
Description-Content-Type: text/markdown

# himatcal

![PyPI - version](https://img.shields.io/pypi/v/himatcal)
![supported python versions](https://img.shields.io/pypi/pyversions/himatcal)
![PyPI - Downloads](https://img.shields.io/pypi/dd/himatcal)

Some scripts to perform material simulation.

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

## Installation

This project uses [Poetry](https://python-poetry.org/) for dependency management. To install the package and its dependencies:

1. First, ensure you have Poetry installed:
   ```bash
   curl -sSL https://install.python-poetry.org | python3 -
   ```

2. Clone the repository and install dependencies:
   ```bash
   git clone https://github.com/CCSun21/himatcal.git
   cd himatcal
   poetry install
   ```

3. To activate the virtual environment:
   ```bash
   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`


