Resolve "Concentration restricted structure enumeration"
Description
This MR adds a simple concentration restricted enumeration functionality to icet (#202 (closed)).
Comments
It works in a fairly naive way: all "labelings" for a given cell size are generated, but those with the wrong concentrations are thrown away. This is done at a quite early stage in the algorithm, so it is not as inefficient as it may sound, but I doubt this implementation will work for clathrates for example.
Summary of changes
- A few changes in
./icet/tools/structure_enumeration.pyand a new module./icet/tools/structure_enumeration_support/labeling_generation.py - Tests added in
./tests/integration/tools/test_structure_enumeration.pyand./tests/unittest/tools/test_labeling_generation.py - Example added in
./examples/enumerate_structures.py - Example described in
./doc/userguide/source/advanced/enumerate_structures.rst
Closes #202 (closed)
Edited by Magnus Rahm