Metadata-Version: 2.3
Name: nablachem
Version: 25.9
Summary: Easy access to research code.
License: LGPL
Author: von Rudorff, Guido Falk
Author-email: vonrudorff@uni-kassel.de
Requires-Python: >=3.11,<4.0
Classifier: License :: Other/Proprietary License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Dist: findiff (>=0.10.0,<0.11.0)
Requires-Dist: mpmath (>=1.3.0,<2.0.0)
Requires-Dist: msgpack (>=1.1.1,<2.0.0)
Requires-Dist: networkx (>=3.4.2,<4.0.0)
Requires-Dist: numpy (>=1.26.3,<2.0.0)
Requires-Dist: pandas (>=2.2.0,<3.0.0)
Requires-Dist: pyparsing (>=3.2.1,<4.0.0)
Requires-Dist: pysmiles (>=2.0.0,<3.0.0)
Requires-Dist: scipy (>=1.12.0,<2.0.0)
Requires-Dist: tqdm (>=4.67.1,<5.0.0)
Project-URL: Homepage, https://nablachem.org/code
Project-URL: Repository, https://github.com/NablaChem/nablachem
Description-Content-Type: text/markdown

## Purpose

We care about fundamental properties of chemical space and their connection to quantum alchemy for molecules and materials. This repository collects the core algorithms once they are somewhat finalized.

- Library use: This code is meant to be used as a library from other projects and therefore is cleaned up and documented.
- Supported: Unlike the research project repositories (which are frozen in time), we provide bug fixes for this library.

## Installation

The python package is available via pip:

```
pip install --upgrade nablachem
```

