A full featured flask website, built with Flask, MongoDB, Alembic (if using SQL backend), and Dash. This repository serves the Webapps on the QCArchive website. Pull requests are welcome for bug fixes or small features! If interested, please reach out to us on Slack or an Issue here before starting a new web application.

Note: This repository is built to be a QCArchive end product and is not suitable as a library or for replicating.

Run in shell, create python env, and install requirements:

conda create -n qca_web -c rdkit rdkit pip
conda activate qca_web
pip install -r requirements/dev.txt

Or use conda env:

conda env create -f environment.yml 
conda activate qca_env

Next, install Node (front-end), and install JS requirements, which will be fetched from package.json automatically. In Ubuntu:

sudo apt-get install nodejs
cd QCArchive_webapps
npm install

Note that whenever you add a new JS library, you must add it to the node requirments by using npm install mypackage --save in the root QCArchive_webapps/ folder.

1. Install mongodb based on your operating system from https://docs.mongodb.com/guides/server/install/

2. Create a QCArchive_webapps/.env file, and add your DB URI to the config file:

MONGO_URI='mongodb://usr_username:user_password@localhost:27017/qca_apps_db_dev'

Replace user_username and user_password with your own values from your installation. You don't have to create a database after your install mongodb because the application will do it later.

Note: In the future when you need to, add PUBLICALLY shared environment attributes to .flaskenv file, with key values that will be exported to the environment (dev, prod, etc). Use .env file for private variables that won't be shared or pushed to Github. Note that .env overrides .flaskenv, and both override config.py.

The migrations folder was created initially by the following command (you shouldn't create it again):

flask db init

Later, you can use migration commands, like flask db migrate to creare migrations.

To run the website, use upgrade command to create the DB if it doesn't exist and upgrade it:

flask db upgrade
# or even better (as more deployment commands added):
flask deploy

To run the website locally, use:

flask run

For a bug with Flask, Keras, and Tensorflow, don't run with reload

flask run --no-reload --without-threads

export CACHE_TYPE=redis
chmod +x ./devtools/run-redis.sh
./devtools/run-redis.sh

You can view the content of the Redis cache using Redis viewers such as Redis Desktop Manager (free for Linux).

Run docker-compose directly, or set any desired environment variables by creating a .env file which will be read automatically by docker-compose.

# create the host volume folder with non-root access
mkdir data
chown -R myUser:myUse data
# clean unused docker images and containers
./dockerclean.sh
# build and run containers
docker-compose up --build 

1. For Docker deployment config example, check this https://www.digitalocean.com/community/tutorials/how-to-set-up-flask-with-mongodb-and-docker