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Pair names don't match when WorkElement is used. #29

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eirrgang opened this issue Oct 31, 2022 · 1 comment
Open

Pair names don't match when WorkElement is used. #29

eirrgang opened this issue Oct 31, 2022 · 1 comment
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good first issue Good for newcomers question Further information is requested

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@eirrgang
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This is probably just an oversight, but the name parameter from the PluginConfig does not seem to be getting used for the restraint name in the restraint potential.

Evidence: log lines like the following.

INFO     gmxapi.simulation.context:context.py:1074 Building sequence ['tpr_input', '[2721, 2994, 3237]', '[1287, 975, 3059]', '[422, 1351, 1797, 2955]', 'md_sim']

We should take a look at how this information is propagating and consider updating.

In addition to logs, this identifier could appear in terminal output or in data files.

Question: is anyone out there relying on the site sequence form of pair identifier in any scripts?

@eirrgang eirrgang added good first issue Good for newcomers question Further information is requested labels Oct 31, 2022
@eirrgang
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If no one is relying on this log file info, we can update line

potential.name = str(self.sites)
to reference self.name.

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Labels
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