Metadata-Version: 2.1
Name: warrenapp
Version: 0.1.0
Summary: The Warrenapp is an extension of the Simulated Materials Ecosystem (Simmate), a package designed to ease computational materials research. The WarrenApp adds several custom workflows and settings.
Author-email: Sam Weaver <sweav@unc.edu>
License: BSD 3-Clause License
        
        Copyright (c) 2023, Sam M. Weaver
        All rights reserved.
        
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        modification, are permitted provided that the following conditions are met:
        
        1. Redistributions of source code must retain the above copyright notice, this
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        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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Project-URL: Homepage, https://github.com/SWeav02/warrenapp
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE

<!-- This displays entry text -->
<h1><p align="center">
Welcome to the Warren Lab's extension app for
</h1></p>
<!-- This displays the Simmate Logo -->
<p align="center" href=https://github.com/jacksund/simmate>
   <img src="https://github.com/jacksund/simmate/blob/main/src/simmate/website/static_files/images/simmate-logo-dark.svg?raw=true" width="300" style="max-width: 700px;">
</p>

### Requirements
This extension is built off of [Simmate](https://github.com/jacksund/simmate). In order to use it you must have the base Simmate package installed.

Tutorials are at: https://jacksund.github.io/simmate/getting_started/overview/

Additionally, several components of this package don't work with Python 3.11 yet. Make sure your environment is on Python 3.10

### How to Install
1. If you don't already have Simmate installed, follow the instructions to [install Simmate](https://jacksund.github.io/simmate/getting_started/installation/quick_start/) making sure to install Python 3.10
``` shell
conda create -n my_env -c conda-forge python=3.10 simmate
conda activate my_env
simmate database reset
```
2. Install the warrenapp using pip
``` shell
pip install warrenapp
```
3. Register the warrenapp with simmate by adding `- warrenapp.apps.SimmateWarrenConfig` to ~/Home/simmate/my_env-apps.yaml
4. Update your database to include custom tables from the warrenapp
``` shell
simmate database update
```
