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

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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:

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The MongoDB Launchpad can be in Google Cloud or Atlas.

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

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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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