Python Package and guide on integrating Fireworks, ASE and VASP. What does your cloud architecture look like?

I released a guide and package on how to integrate Fireworks, VASP and ASE. The package and documentation can he be found here. The documentation on the fireworks configuration might be especially useful. I do not think this is a perfect solution, but I thought it was worth sharing here.

Does anyone have any feedback on how I can improve this workflow/cloud architecture? What does your cloud architecture look like?

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Here’s what our cloud architecture looks like:

The MongoDB Launchpad can be in Google Cloud or Atlas.

Thank you for posting your architecture. It looks really well thought out. What type of simulations are you running?

We’re simulating E.Coli bacterial cells. There’s a Firetask for each cell lifecycle and additional Firetasks for data prep and analysis.

Fireworks is a great fit. It’s straightforward and the only server needed is MongoDB running in Google Cloud or Atlas.

We’ve been using Fireworks on a scientific computing cluster for years. I did have to write some “glue” pieces for Google Cloud to launch the worker VMs, run Firetasks within Docker containers, and copy Firetask inputs/outputs from/to Google Cloud Storage.

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