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Improve deprecation warning for DCDReader copying timestep #3923
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* Fixes #3882 and #3923 * Improves the cython in the DCD reader to be more compiled. * add annotate_cython setup.cfg option * add types and fix is_periodic * make int cast explicit * change whence dict * move DCD reader to no copy API and update tests accordingly * add temporary buffer to DCD reader * add module level directives * pxdify libdcd: add new lib/formats/libdcd.pxd * Add deprecation warning for `timestep` copying in DCDReader (Issue #3889) * add DCD to public libmdanalysis API * update tests * update CHANGELOG
@IAlibay pointed out on discord that the current deprecation warning is not very helpful
I suggested to either link to a FAQ (to be written) or to this issue:
If we link to this issue from the DeprecationWarning then we need to be more clear about what changes for users, which code patterns are affected, and how to rewrite code. |
Re-opening for @orbeckst and @IAlibay comments. We should:
Some helpful chatGPT suggestions include
|
Issue for proper paper trail
Add a deprecation warning for the DCDReader copying timestep unlike the other readers. Behaviour documented in #3889.
paraphrasing:
Expected behavior
The readers should all have the same behaviour with respect to iterating through the trajectory and changing the base values in the
position
attribute.Actual behavior
The DCD reader creates a new copy of the current timestep which allows the coordinates in each frame to vary independently.
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