Metadata-Version: 2.3
Name: digichem-core
Version: 6.1.0
Summary: Open-source library for Digichem core components
Project-URL: Homepage, https://github.com/Digichem-Project/digichem-core
Project-URL: Documentation, https://doc.digi-chem.co.uk
Project-URL: Issues, https://github.com/Digichem-Project/digichem-core/issues
Author-email: "Oliver S. Lee" <osl@digi-chem.ac.uk>
License: Copyright 2024 Digichem
        
        Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
        
        1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
        
        2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
        
        3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
        
        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
License-File: COPYING.md
License-File: LICENSE
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.9
Requires-Dist: adjusttext
Requires-Dist: basis-set-exchange
Requires-Dist: cclib<2,>=1.7.1
Requires-Dist: colour-science
Requires-Dist: configurables
Requires-Dist: deepmerge
Requires-Dist: dill
Requires-Dist: matplotlib
Requires-Dist: openprattle
Requires-Dist: periodictable
Requires-Dist: pillow
Requires-Dist: pyyaml
Requires-Dist: rdkit
Requires-Dist: scipy
Provides-Extra: test
Requires-Dist: pytest; extra == 'test'
Requires-Dist: pytest-lazy-fixture; extra == 'test'
Description-Content-Type: text/markdown

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# Digichem-core

Welcome to Digichem: the computational chemistry management suite!

This is Digichem-core, the open-source library for Digichem. If you are looking to build your own computational workflows using the tools that Digichem has to offer, then you have come to the right place.

 - Alternatively, if you are looking for the full Digichem program, try [Build-boy](https://github.com/Digichem-Project/build-boy)
 - If you'd like more information on the Digichem project, check out the [website](https://www.digi-chem.co.uk)

## Documentation

Please refer to the main Digichem [documentation](https://doc.digi-chem.co.uk) for further reading.

## Dependencies

 - adjustText
 - basis_set_exchange
 - cclib
 - colour-science
 - deepmerge
 - dill
 - matplotlib
 - openprattle
 - periodictable
 - pillow
 - pyyaml
 - rdkit
 - scipy

## Installation

### Pip

Digichem-core can be installed using pip. Simply run the following command:

```Shell
pip install digichem-core
```

Or, on some platforms:

```Shell
pip3 install digichem-core
```

## Usage

Documentation coming soon.

## License

Digichem-core is licensed under the BSD-3-Clause license, but some files are licensed separately. See [COPYING.md](COPYING.md) for full details.

The Digichem logo and branding is Copyright Digichem 2024, you may not use them in any way (although you are welcome to look at them).
