Generating amorphous structure (disabling the reducing step)

[hyesol]

I am generating amorphous structures using evolutionary algorithm with simmate.
I am doing "workflow = get_workflow("structure-prediction.toolkit.fixed-composition").
Whenever I put a composition that have common factors, it becomes the reduced form of it.
For example, when I am generating Co12O16, it ends up being Co3O4, which is the unit cell (reduced form) of it.
Is there a way to disable the reducing step?
Feels like I could modify "apps/evolution/models/fixed-composition.py", especially the codes below, but I wasn't sure.

    @property
    def individuals(self):
        # note we don't call "all()" on this queryset yet becuase this property
        # it often used as a "base" queryset (and additional filters are added)
        composition = Composition(self.composition)
        return self.individuals_datatable.objects.filter(
            # You'd expect this filter to be...
            #   formula_full=self.composition
            # However, this misses structures that are reduced to a smaller
            # unitcells during relaxation. Therefore, by default, we need to
            # include all individuals that have fewer nsites. This is
            # often what a user wants anyways during searches, so it works out.
            formula_reduced=composition.reduced_formula,
            nsites__lte=composition.num_atoms,
            workflow_name=self.subworkflow_name,
        )

[jacksund]

The fixed-composition workflow doesn't mess with your stoich at all -- so there isn't a reducing step like you suggest. If you are seeing reduced compositions, one of two things is happening:

1. your structures are being created using the composition you requested, and then once relaxed, they happen to have higher symmetry
2. reduced compositions are being pulled from past searches/runs

Neither of these are easy to address... For 1, the best we can do is turn off symmetry checks (currently I have things fixed at like a 0.1Ang tol I think), which will make any search very inefficient. For 2, I have this enabled so that results from smaller searches can be used to speed up more complex searches. We can add an options to disable each, but my impression is that those changes will still amorphous searches more than they help