Draft: defect and supercell setup utilities
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