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HCP Stacking faults & Dislocations support#276

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thomas-rocke wants to merge 17 commits intolibAtoms:masterfrom
thomas-rocke:HCP_Faults
Draft

HCP Stacking faults & Dislocations support#276
thomas-rocke wants to merge 17 commits intolibAtoms:masterfrom
thomas-rocke:HCP_Faults

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@thomas-rocke
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@thomas-rocke thomas-rocke commented Oct 3, 2025

Features:

  • Expansion of matscipy.utils.validate_cell to support HCP structures as inputs
  • Modification of stacking fault + gamma surface tools to support HCP
  • Support for dislocations in non-cubic systems (e.g. FCT)
  • Implementation of screw and 60deg dislocations + dissociation in HCP
  • Tests covering HCP dislocations
  • Renaming e.g. CubicCrystalDislocation -> Dislocation
  • Optimisation of disloc quadrupole kink construction (needed for HCP support)

TODO:

  • Visualisation of kink quadrupole structures to check new system works in general
  • Further validation of HCP and FCT dislocations
  • Documentation on FCT & HCP dislocations
  • Generic miller_to_spatial and bravais_to_spatial functions

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