Should ASE be a core dependency?

[jwa7]

In equisolve/utils/convert.py, ase is used in the ase_to_tensormap() fxn. If not already installed, a ModuleNotFoundError is raised. Should ASE be a core dependency?

[Luthaf]

I don't think it should be, equisolve does not need ase to work. But the ase import should be guarded when defining the ase_to_tensormap function (if ase is not available, this function will never be used anyway) to make sure one can use equisolve without ase

[agoscinski]

We just do it like in chemiscope and make a HAS_ASE flag, as we also will do it with for torch