Custom calculator with YAML

[ThePauliPrinciple]

Is your feature request related to a problem? Please describe.
It seems that it is not possible to use an ASE Calculator that is not in ase.calculators when using the YAML interface.

Describe the solution you'd like

flare/flare/scripts/otf_train.py

Line 83 in 10af764

dft_module = importlib.import_module("ase.calculators." + dft_module_name)

Could be updated to get "ase.calculators." from the YAML file (e.g. "mylib.mymodule.")

Additional context
The Calculator I use is not in the ASE package.

Would happily accept alternatives.

[YuuuXie]

Hi @ThePauliPrinciple , Thanks for your suggestion. We will consider adding it to the yaml support, but I'm afraid this won't be a very high priority task so will likely appear in a certain future version.