Let cluster_space.primitive_structure return structure with the actual elements
To get occupation constraints in order, the primitive structure in the cluster space got populated with H
, He
, etc:
from icet import ClusterSpace
from ase.build import bulk
structure = bulk('Ag')
cs = ClusterSpace(structure, [4.0], ['Ag', 'Pd'])
print(cs.primitive_structure)
results in
Atoms(symbols='H', pbc=True, cell=[[0.0, 2.045, -2.045], [2.045, 2.045, 0.0], [2.045, 0.0, -2.045]])
As a user, I find this unexpected and I would prefer if I got an object with the actual elements, i.e.
Atoms(symbols='Ag', pbc=True, cell=[[0.0, 2.045, -2.045], [2.045, 2.045, 0.0], [2.045, 0.0, -2.045]])
That would be more convenient for example when I run Monte Carlo (the current tutorial actually fails because of this).