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Overhaul interfaces #2149

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merged 20 commits into from May 22, 2021
Merged

Overhaul interfaces #2149

merged 20 commits into from May 22, 2021

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shyamd
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@shyamd shyamd commented May 20, 2021

This PR overhauls all the interface code including the ZSL Generator and the substrate matcher:

  • Creates a new Interface data class in core
  • Moves interface algorithm to analysis.interfaces; imports and warnings in the old modules ensure they should still work
  • Cleans up ZSLGenerator and SubstrateAnalyzer by implementing functional dataclasses for the matches making it easier to understand how to extra important quantities like the strain and transformation matrix
  • Implements a CoherentInterfaceBuilder which builds Interface objects using the lattice matching of the Zur and McGill algorithm

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coveralls commented May 20, 2021

Coverage Status

Coverage decreased (-0.6%) to 83.075% when pulling 0aa785d on shyamd:interfaces into 37d8c1e on materialsproject:master.

@shyuep shyuep merged commit d2a484d into materialsproject:master May 22, 2021
@mkhorton
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Nice PR!

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4 participants