Initiate rebased branch for lattice dynamics #789
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Added functionality for constraining supercell to a min number of atoms on top of the X times NN distances.
…e. materials with extremely high/low angles)
… files from a Python dict.
…l was not writing files in format that was readable by ShengBTE.
…required param (for putting poscars inside displacement folders)
…ShengBTE firetask
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Summary
After solving the branch conflicts between lattice-dynamics and main, here is a clean working tree.
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 this is a work-in-progress, write something about what else needs
to be done>