warrenapp 0.1.0

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.

Welcome to the Warren Lab's extension app for

Requirements

This extension is built off of 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 making sure to install Python 3.10

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

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

simmate database update