The documentation for ATAT mentions that func files can be used to provide free energies as CALPHAD-compatible T-dependent functions, implying their use instead of energy and svib_ht. I’d imagine a good use case of this would be to able to fit other types of interactions (e.g. quasi-harmonic vibrational entropy contributions).
This code now allows for the input free energies to general CALPHAD-compatible T-dependent functions. To use this feature, place your functions in 'func' files and do not specify 'energy' or 'svib_ht' files.
There doesn’t appear to be any immediate documentation or examples of how to use these func files.
I am wondering if there are any known examples of how one would convert their energy and svib_ht data into a format that would work with func as a minimal working example.
I have tried defining a func file for my energy only data is converted into J/mol, but I do not get an equivalent TDB file compared to when I only fit on energy files.