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molmod / psiflow

scalable molecular simulation
https://molmod.github.io/psiflow/
MIT License
115 stars 8 forks source link

Change configuration file to YAML format for better readability #19

Closed svandenhaute closed 10 months ago

svandenhaute commented 10 months ago

The execution configuration is entirely declarative; it does not involve any computations. As such, formatting it as a Python script is rather misleading, and might make it look more complicated than it actually is. It should be fairly trivial to convert this into yaml using Pydantic.

Andrew-S-Rosen commented 10 months ago

This is a great idea! It's pretty straightforward with pydantic-settings. 😄