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Add computational parameters to sample metadata

Paul Erhart requested to merge add-traj-parameters-to-sample-metadata into master

This MR adds parameters concerning the parsing of the trajectory as well as the correlation function calculation to the metadata of the Sample objects that are returned by compute_dynamic_structure_factors and compute_static_structure_factors. This is useful for keeping track of the computational settings when comparing different runs, e.g., in the context of convergence studies.


  • Do we also need access to, e.g., frame_stop etc? In that case, we need to add property access in Trajectory as well.
Edited by Paul Erhart

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