Adding additional QE.out parsing

mala-project / mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

https://mala-project.github.io/mala/

BSD 3-Clause "New" or "Revised" License

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Open RandomDefaultUser opened 3 months ago

RandomDefaultUser commented 3 months ago

This implements the reading of atomic forces and energy contributions for debugging purposes.