[Feature] Added Pure Random Algo to OrderDisorderedStructureTransformation
#4236
+135
−2
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Added Pure Random Algo to
OrderDisorderedStructureTransformation
The current implementation assume some oxidation and tries to evaluate and Ewald energy to get the ordered representation with the lowest energy.
pymatgen/src/pymatgen/transformations/standard_transformations.py
Lines 558 to 559 in da607e8
For large cells this has some disadvantages:
We need some way to indiscriminately generate random structures without Ewald evaluation. Since for larger cells the value proposition of explicitly enumerating all the ordered representations and ranking them is dubious.
This PR adds a purely random sampling method that will sample all allowed structures with equal probability.
Major changes:
ALGO_RANDOM=-1
for purely random samplingocc_tol
for if a ordered structure is valid representation of a disordered structureChecklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)