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zincware / MDSuite

A post-processing engine for particle simulations
https://mdsuite.readthedocs.io/
Eclipse Public License 2.0
36 stars 7 forks source link

System wide observables and data loading #568

Closed SamTov closed 1 year ago

SamTov commented 1 year ago

Describe the bug There is a mismatch in naming convention for system wide observables depending on whether they have been loaded from a file or produced using a transformation.

In the case that it is loaded from a file they are placed under the Observables group. However, if one produces something system-wide like an ionic current it will be placed directly, into an Ionic_Current group. This means that if someone wants to use an observable that was read in from a file for a calculation, it will fail as it does not know from where it should load the data.

Expected behaviour The convention should be clear and in the move to H5MD structure, should likely be the Observables group convention. However, none of the calculators use this convention...

christophlohrmann commented 1 year ago

which one do we want? Observables as a "parent folder" for the groups or just their name?

SamTov commented 1 year ago

I think Observables is better