Resolve "Functionality for generating structures with a specified cluster vector"
requested to merge 257-functionality-for-generating-structures-with-a-specified-cluster-vector into master
With this MR it becomes possible to generate SQS or any other structure that should closely resemble a specific target cluster vector.
Design
- The user interface is defined in
icet/tools/structure_generation.py
- A special ensemble is defined in
mchammer/ensembles/structure_annealing.py
. This ensemble holds simultaneously multiple supercells and one calculator for each supercell. The reason is that the structure search is not performed only within one supercell shape, but among several. A trial step therefore consists of randomly choosing a supercell before carrying out a trial step. - The target function is calculated with a new calculator,
mchammer/calculators/target_vector_calculator.py
- The new functions are unit tested and their docstrings are included in the documentation
- A new tutorial ("Special quasirandom structures") has been added
- The MR also involves a convenience function for enumerating supercell shapes, which may also be useful outside the scope of #257 (closed)
Closes #257 (closed)
Edited by Magnus Rahm