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GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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Update Orientations api #303

Closed stefsmeets closed 2 months ago

stefsmeets commented 2 months ago

This PR adds some convenience methods to Orientations to make the api more accessible.

It also renames msad -> autocorrelation.

Closes #296 Closes #297

Todo

stefsmeets commented 2 months ago

Hi @SCiarella could you have a look at this?

Particularly:

  1. msad -> autocorrelation change
  2. if it makes sense to derive nr_central_atoms from the trajectory directly