while the pythonesk way would take in anything and try to convert to the right stuff inside the function, do you know what I mean ? Often in python code I see a lot of if/else figuring out what people called the function with and then converting to what you want to use inside it
you mean the if isinstance ... stuff
well you can really replace tries by succeeds :smile:
One question with respect to the tests
if I would get the wrong balanced reciprocal mesh, would the tests fail?
inside bzmesh_ir_wedge
I mean this whole symmetry business is a bit tricky and we've had edge cases before, which were not covered
we test that you get the same results with and without symmetry for a couple of cases
so if you did something major wrong in the symmetry deduction and in getting the irreducible mesh that we would detect that, yes
but subtle things could remain
we explicitly check spglib gives us the correct symmetries
so in this case probably many woud be discarded causing the warning
haha that's so bad
so we want our code not to bail out in this case
hence the safeguard
so basically if you hit spglib with a non-standardised cell anything could happen
that's where the get_standardized_unit_cell function comes into play I guess
but the problem is that it changes the lattice
so that might not always what you want
because it actually changes your system
I mean the whole "standardized" cell business
it's really annoying but being general is just super difficult
I just couldn't be asked to code that up myself