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Resolve "Remove atoms from base calculator"

Mattias Ångqvist requested to merge 185-remove-atoms-from-base-calculator into master

Now the configuration manager is responsible for the configuration being sampled.

changes

  • added atoms property to configuration manager

  • renamed to get_swap_state, get_flip_state. Other name suggestions are welcome.

  • let get_swap_state and get_flip_state return the much more usable format indices : List[int], elements: List[int]. This format can go directly to update_occupation(indices, elements)

  • add a new method in base_ensemble get_property_change(indices, elements) ->float that takes this input and give you the calculators property difference of new - old state.

Closes #185 (closed)

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