CatMAP can't determine the self/cross-interaction parameters (Python 3.6)

[efremowlad]

I want Catmap to determine self/cross-interaction parameters from a set of coverage.
In my energies.txt file I have differential adsorption energies with corresponding coverage value. My parameters of the interaction model in *.mkm file:

interaction_fitting_mode = ['numerical_differential']
numerical_delta_theta = 0.25
interaction_strength = 1.0
adsorbate_interaction_model = 'second_order'
interaction_response_function = 'smooth_piecewise_linear'

When I run the code with Python 3.6, I have an error:
"RuntimeError: dictionary changed size during iteration ".

At the same time, this code works successfully with Python 2.7 (interaction parameters are well determined).

[ajmedford]

This functionality is not well-tested, and may not have been ported to Python 3.x. It shouldn't be too hard to do the conversion, but I don't have time to dig into it right now. You can probably just follow the traceback and start with line 273 of "first_order_interactions.py".

However, I would also caution that the results of this fitting can be very sensitive to the input energies and the fitting mode. It is worth checking the results with an independent script and considering the sensitivity before drawing strong conclusions from the results.

[gusmaogabriels]

This seems to have been fixed in the latter MR. Please reopen it if the issue still persists.