refactor: make constraints in the `__init__()` of `SpaceGroupParameters`

[ycexiao]

Problem

In SpaceGroupParameters, self._makeConstraints() is only called in __iter__() which means the parameters will not be set up properly by:

sgpars = constrainAsSpaceGroup(phase, "Fm-3m")

The following lines are required

for par in sgpars.latpars:
 pass # usually recipe.addVar(par)
for par in sgpars.adppars:
 pass # usually recipe.addVar(par) 

Proposed solution

Move self._makeConstraints() to __init__()

[sbillinge]

@ycexiao this seems like a pretty ugly fix. Is there something else wrong in our architecture that is causing this? I suggest trying to work with Claude to try and find a solution rather than this that looks like a workaround?

[ycexiao]

@sbillinge

this seems like a pretty ugly fix.

I want to make sure I understand your words correctly.

I think what you considered 'ugly' is that for the current implementation constraints are set only after __iter__ method are invoked and a less 'ugly' implementation is that constraints are set once the parameters are initiated via

sgpars = constrainAsSpaceGroup(phase, "Fm-3m")

Constraints are set via _self.makeConstraints() method. In the current architecture that method is only called in the __iter__ method. So the solution proposed here is to also call _self.makeConstraints() in the __init__ method because all required arguments are already set inside __init__

Usually users will find parameters only through the iteration so there is no problems right now. But if we can finish preparing the constraints in the __init__ method, the downstream apps can have a cleaner implementation.

[sbillinge]

I may have misunderstood. I thought that when you said "Move self._makeConstraints() to init" you were referring to moving it to the __init__.py and make it global, but I realize now you meant moving it to the __init__() method, the class constructor. I apologise. This latter understanding is actually fine.

[ycexiao]

I see. It is also my fault not making a clear distinction . The issue title and body is modified now.

[sbillinge]

no worries, I was also reading a bit too quickly.

[sbillinge]

in any case, please go ahead with this fix as you suggested.