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jhrmnn / pyberny

Molecular structure optimizer
Mozilla Public License 2.0
110 stars 21 forks source link

on_sphere status #22

Closed mjw99 closed 5 years ago

mjw99 commented 5 years ago

Should on_sphere be set to True here? https://github.com/azag0/pyberny/blob/ecb42544b1d8f96c243972884a0ad69cea3df9dc/berny/berny.py#L240

jhrmnn commented 5 years ago

Absolutely!

jhrmnn commented 5 years ago

Released in 0.4.1.