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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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7k00 fails to run to completion due to AttributeError #279

Open russell-taylor opened 9 months ago

russell-taylor commented 9 months ago

Nigel has made a lot of progress defining things needed by this molecule. We are still having an issue: "Looking into how to handle the additional hydrogens so that an array does not get to be the correct length; will talk with Oleg."

AttributeError: 'manager' object has no attribute '_type_h_bonds'

nwmoriarty commented 9 months ago

This completes without crashing but does not add "all" H atoms.

russell-taylor commented 9 months ago

@nwmoriarty are you saying that when you run the following command it completes without error? mmtbx.reduce2 add_flip_movers=True output.overwrite=True 7k00.cif

For me, on a branch that was recently merged with master and with updated submodules on Windows 11, it gives the following error:

                         ----------Optimizing----------

AttributeError: 'manager' object has no attribute '_type_h_bonds'

During handling of the above exception, another exception occurred:

Sorry: Could not find atom info for A A 2 P (perhaps interpretation was not run on the model?)