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molmod / yaff

Yaff is yet another force-field code
http://molmod.github.io/yaff
GNU General Public License v3.0
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Bug fixes #68

Closed AranLamaire closed 4 years ago

tovrstra commented 4 years ago

I cannot comment on the enhanced-sampling part. @svandenhaute: can you take a look?

@AranLamaire can you add a simple unit test that would fail prior to the bug fix? Thanks.

AranLamaire commented 4 years ago

I added an additional unit test for the LJCROSS generator that only works after the bug fix. The unit test for water wasn't able to pick up the bug due to the fact that the tables of epsilon and sigma constructed by the generator (dimensions N_atoms x N_atoms) are simply periodic extensions of the tables expected by the C code (dimensions N_ffatypes x N_ffatypes) for this system.