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cmelab / grits

A toolkit for working with coarse-grain systems
https://grits.readthedocs.io
GNU General Public License v3.0
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Add a more informative warning about mass_scale #66

Open eridanirojas opened 9 months ago

eridanirojas commented 9 months ago

https://github.com/cmelab/grits/blob/62b7d93837e5f532834f4549310e99f97f511034/grits/coarsegrain.py#L744

At this line, if mass_scale is set incorrectly such that we get an empty array, we should a throw a user warning regarding mass_scale being correctly set. Something like "no heavy atoms found using default value"