Metadata-Version: 2.1
Name: openff-evaluator
Version: 0.1.1
Summary: UNKNOWN
Home-page: UNKNOWN
Author: Open Force Field Consortium
Author-email: simon.boothroyd@openforcefield.org
License: MIT
Platform: UNKNOWN
Description-Content-Type: text/markdown

OpenFF Evaluator
================
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The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets 
from molecular simulation and molecular simulation data.

See the [documentation](https://openff-evaluator.readthedocs.io) for more information.

#### Getting Started

The best place to get acquainted with the framework is through the mini-tutorial series.

##### Beginner Tutorials:

* [Tutorial 01 - Loading Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial01.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/master/docs/tutorials/tutorial01.ipynb)
* [Tutorial 02 - Estimating Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial02.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/master/docs/tutorials/tutorial02.ipynb)
* [Tutorial 03 - Analysing Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial03.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/master/docs/tutorials/tutorial03.ipynb)

##### Intermediate Tutorials:

* [Tutorial 04 - Optimizing Force Fields](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial04.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/master/docs/tutorials/tutorial04.ipynb)

#### Quick Installation

To install the OpenFF Evaluator from conda, simply run

```
conda install -c conda-forge -c omnia openff-evaluator
```

#### License

MIT. See the [License File](LICENSE) for more information.

#### Copyright

Copyright (c) 2019, Open Force Field Consortium

#### Acknowledgements

Project structure based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms).


