Force partitioning

[ioanaapapa]

Summary

This PR addresses #192, allowing the force_partitioning argument to be changed.

Changes

Force_partitioning argument changes value used in calculation:

• build_covariance_matrices in EntropyManager now includes a force_partitioning parameter, which takes the value of the of force_partitioning argument in cli/config.yaml file
• subsequent functions in levels.py called by build_covariance_matrices now also include this parameter, rather than just using the default value, 0.5.
• warning now shows 0.5 as the default value of this parameter.

Impact

• Force_partitioning parameter can now be changed as shown below for two examples with force_partitioning = 0.5 and force_partitioning = 1.

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• While we haven't yet identified any cases for which a value different to 0.5 is necessary, changing this might be useful in the future and is useful for investigating vibrational entropy terms, especially the rovibrational one.

• Warning about using a different value to 0.5 remains and displays the default value, as shown below (example above was computed before this change. Example below was computed for a small number of frames just to illustrate this change) :

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• Closes: Force partitioning remains 0.5 even if changing the parameter #192

[harryswift01]

Thank you very much for adding these changes @ioanaapapa, it is greatly appreciated! Initially we wanted to wait for a stable release of CodeEntropy before we would allow users to change certain parameters like the force_partitioning but I think we are now at that stage where we're happy for users to tweak these parameters. I'm very happy to approve and merge this in.