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jhrmnn / pyberny

Molecular structure optimizer
Mozilla Public License 2.0
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Minor: scale parameter is not actually used; it is hardcoded #24

Closed mjw99 closed 5 years ago

mjw99 commented 5 years ago

Perhaps the following line:

https://github.com/azag0/pyberny/blob/fed91f536f29aaf4947bc8c173b20946873fff0a/berny/geomlib.py#L210

should be:

return dist < scale*(radii[None, :]+radii[:, None])
jhrmnn commented 5 years ago

Thanks! Fixed in 0.4.2.