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Draft: defect and supercell setup utilities

Fabian Bertoldo requested to merge defect-setup-utils into master

We want to implement new defect setup utilities in ase.build. Those will be the following:

  • Vacancy and antisite generation
  • Intrinsic defects and extrinsic dopants
  • Interstitial defects
  • Defect complexes

It would be most natural to implement it in ase.build.defects. Furthermore, we want to extend ase.build.supercell with additional functionalities:

  • Automatic supercell generation with broken symmetries
  • 1D, 2D, and 3D support
  • Compability with ase.build.defects
  • General supercell setup of type LxMxN

Some things to address with this merge request:

  • spglib and other dependencies
  • what should we do with the ase.spacegroup.wyckoff module?

Documentation tasks:

  • Write documentation page
  • Automatic generation of the documentation images
  • Add ADAQ citation
Edited by Fabian Bertoldo

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