FlameData

Description

Duration: 3 Week Sprint

FlameData allows users to generate chemical data for combustion modelling. It is specifically focused on generating and storing 3D structures for molecules (equilibrium structures) and reactions (transition state structures).

Prerequisites

The following software is required to run this app locally (recommended):

• PostgreSQL
• Python Poetry
• Node.js

Installation

1. Populate a new database using the queries in database.sql.
2. Define the following environment variables to enable a database connection:

FLASK_APP=flame_data/_app.py
SECRET_KEY=<your secret key>
DB_USER=<your postgres username>
DB_PASSWORD=<your postgres password>
DB_HOST=<use localhost if running locally>
DB_PORT=<probably 5432>
DB_NAME=<the databse name you chose in step 1>

3. Run poetry install in this directory, then flask run.
4. Run npm install in ./flame-data-frontend, then npm run dev in that same directory.
5. That last command will give you a link to open the app in the browser.

Usage

1. Register for an account.
2. Registered users automatically get a "My Data" collection, but you can create other named collections as well using the menu on the right.
3. You can search for species/reactions using their formulas.
4. Selecting species/reactions will cause a button to appear to add them to the currently selected collection.
5. Clicking on any of the species/reaction tiles will allow you to see 3D structures for it it, along with its chemical identifiers.
6. If any species/reactions are missing from your collection, you can add them by navigating to the "Submit" page using the dropdown menu.
7. Once you are happy with a collection, you can click the "Download" button to get all of the data in JSON format.

Built With

• Vite
• Flask

License

MIT

Acknowledgement

Thanks to Prime Digital Academy who equipped and helped me to make this application a reality.