hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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[WIP] Port Lattice Dynamics workflow into main #788

Closed Zhuoying closed 8 months ago

Zhuoying commented 9 months ago

Summary

The workflow of lattice dynamics (using HiPhive for Force Constants fitting) and all post-analysis to get thermal properties (thermal expansion coefficient, lattice thermal conductivity, vibrational free energy, etc) The frame of this workflow is pretty well-established and can be used for production runs compatible with an older version of MP package toolkits (pymatgen, spglib, fireworks, custodian)

TODO (if any)

Zhuoying commented 8 months ago

I have submitted another PR (rebasing helps to solve branch conflict at #789). So close this PR.