ChemVault

This is the repository for ChemVault, the computational chemistry server for OpenChem.

Pre-requisites

You will need docker and docker compose installed on your system.

Steps to run

• Clone this repository.
• Make the environment file by doing the following copy command:

cp env.example .env

• Run the server with docker compose.

docker compose up

Environment Variables

The env.example file provides a set of example values. These will work, but since they are publically available, do not use these credentials on a production server.

ChemVault manages users using Fief. For generating your own set of credentials, you can run the following command:

docker run -it --rm ghcr.io/fief-dev/fief:latest fief quickstart --docker

This will generate a docker run command, that has all the corresponding entries for

• SECRET
• FIEF_CLIENT_ID
• FIEF_CLIENT_SECRET
• ENCRYPTION_KEY

For deployment, it is advised to set the ENVIRONMENT variable to production. All other values have been set to work with the project, so only change them if you are certain about what you are doing. Also, cross reference the Fief documentation, to make sure nothing breaks.