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.
Project description
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/
How to Install
- If you don't already have Simmate installed, follow the instructions to install Simmate
conda create -n my_env -c conda-forge python=3.11 simmate
conda activate my_env
simmate database reset
- Install the warrenapp using pip
pip install warrenapp
- Register the warrenapp with simmate by adding
- warrenapp.apps.SimmateWarrenConfigto ~/Home/simmate/my_env-apps.yaml - Update your database to include custom tables from the warrenapp
simmate database update
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