Metadata-Version: 2.4
Name: himatcal
Version: 0.1.9
Summary: High throughput material calculation
Author-email: Congcong Sun <suncongcong000@foxmail.com>
License: BSD-3-Clause
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: <3.13,>=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: pandas>=2.2.3
Requires-Dist: quacc>=0.12.1
Provides-Extra: molecule
Requires-Dist: chemspipy>=2.0.0; extra == "molecule"
Requires-Dist: goodvibes>=3.2; extra == "molecule"
Requires-Dist: ipython>=8.32.0; extra == "molecule"
Requires-Dist: rdkit>=2024.9.5; extra == "molecule"
Provides-Extra: dev
Requires-Dist: pytest-cov>=6.0.0; extra == "dev"
Requires-Dist: ruff>=0.9.6; extra == "dev"
Provides-Extra: md
Requires-Dist: boltons>=25.0.0; extra == "md"
Requires-Dist: ele>=0.2.0; extra == "md"
Requires-Dist: foyer; extra == "md"
Requires-Dist: gmso; extra == "md"
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Requires-Dist: lark>=1.2.2; extra == "md"
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Requires-Dist: mbuild; extra == "md"
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Requires-Dist: treelib>=1.7.1; extra == "md"
Requires-Dist: unyt>=3.0.4; extra == "md"
Provides-Extra: mlp
Requires-Dist: mace>=1.1.2; extra == "mlp"
Dynamic: license-file

# 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 [uv](https://github.com/astral-sh/uv) for dependency management. To install the package and its dependencies:

1. First, ensure you have uv installed:

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

2. Clone the repository and install dependencies:

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

3. To create and activate a virtual environment:
   ```bash
   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]"`
