Metadata-Version: 2.1
Name: raspa_ase
Version: 0.0.2
Summary: An ASE calculator for the RASPA molecular simulation package.
Author-email: "Andrew S. Rosen" <asrosen@princeton.edu>
License: BSD-3
Keywords: RASPA,ASE,Molecular Simulations,Monte Carlo
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Requires-Python: <3.13,>=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: ase>=3.23.0
Requires-Dist: numpy
Requires-Dist: pymatgen>=2024.2.8
Provides-Extra: dev
Requires-Dist: pytest>=7.4.0; extra == "dev"
Requires-Dist: pytest-cov>=3.0.0; extra == "dev"
Requires-Dist: ruff>=0.0.285; extra == "dev"
Provides-Extra: docs
Requires-Dist: mkdocs-material>=9.4.0; extra == "docs"
Requires-Dist: mkdocstrings[python]>=0.22.0; extra == "docs"
Requires-Dist: mkdocs-gen-files>=0.5.0; extra == "docs"
Requires-Dist: mkdocs-literate-nav>=0.6.0; extra == "docs"
Requires-Dist: pillow>=10.0.0; extra == "docs"
Requires-Dist: cairosvg>=2.7.1; extra == "docs"

# raspa_ase

[![codecov](https://codecov.io/gh/Quantum-Accelerators/raspa_ase/graph/badge.svg?token=id2iXIabYN)](https://codecov.io/gh/Quantum-Accelerators/raspa_ase)

An Atomic Simulation Environment (ASE) calculator for the [RASPA](https://github.com/iRASPA/RASPA2) molecular simulation code.

## Documentation 📖

<p align="center">
     <a href="https://quantum-accelerators.github.io/raspa_ase/"><b><i>Learn More Here!</i></b></a> 
</p>
