Resolve distinction between parameters and ECIs

Description

At the moment (v1.2), the icet parameters include the multiplicities. In other words, the parameters are J_i m_i. This is confusing since it contradicts the definition in the icet paper (as well as the convention in the field). It also is confusing when analyzing ECIs.

Tasks

  • check all occurrences of "effective cluster interaction" in the code and revise
    grep -i "effective cl" `find . -name '*.py'`
    grep -i ECIs `find . -name '*.py'`
    grep -i "effective cl" `find doc -name '*.rst'`
    grep -i ECIs `find doc -name '*.rst'`
  • rename parameters_as_dataframe to to_dataframe
  • in to_dataframe include division by multiplicity for ECIs, add parameters to dataframe (=ECI*multiplicity)
  • rename plot_parameters to plot_effective_cluster_interactions
  • replace savefig in plot_effective_cluster_interactions with plt.show(); check how tests have to be updated (see wulffpack, ase)

Demo

  • all tests pass, no degradation in coverage
  • check greps above to make sure nomenclature is consistent and correct
Edited by Paul Erhart
To upload designs, you'll need to enable LFS and have an admin enable hashed storage. More information