Metadata-Version: 2.1
Name: himatcal
Version: 0.1.7
Summary: High throughput material calculation
Author-email: Congcong Sun <suncongcong000@foxmail.com>
License: BSD-3
Project-URL: repository, https://github.com/CCSun21/himatcal
Project-URL: documentation, https://CCSun21.github.io/himatcal/
Project-URL: changelog, https://github.com/CCSun21/himatcal/blob/main/CHANGELOG.md
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-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: quacc>=0.10.0
Requires-Dist: numpy<2.0.0
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"
Provides-Extra: aim2net
Requires-Dist: torch>=2.1.2; extra == "aim2net"
Requires-Dist: ase>=3.22.1; extra == "aim2net"
Provides-Extra: mlp
Requires-Dist: m3gnet>=0.2.4; extra == "mlp"
Requires-Dist: tensorflow>=2.14.0; extra == "mlp"
Requires-Dist: pathos>=0.3.2; extra == "mlp"
Requires-Dist: keras<=3.4.1; extra == "mlp"
Provides-Extra: molecule
Requires-Dist: rdkit>=2024.3.1; extra == "molecule"
Requires-Dist: goodvibes>=3.2; extra == "molecule"

# himatcal

![supported python versions](https://img.shields.io/pypi/pyversions/himatcal)

Some scripts to perform material simulation.

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

