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Correct the map option for fixing the ghost LJ sigma values #48

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merged 3 commits into from
Jun 5, 2024

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lohedges
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@lohedges lohedges commented Jun 3, 2024

The map option was updated in Sire so this PR changes the name accordingly.

@lohedges lohedges requested a review from mb2055 June 3, 2024 15:26
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lohedges commented Jun 4, 2024

I've updated the zero LJ sigma check to be consistent with Sire. Values that are <= 1e-9 are treated as being zero and are set to the opposite end state value.

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Looks good 👍

@lohedges lohedges merged commit 4bfdf5a into main Jun 5, 2024
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@lohedges lohedges deleted the fix_ghost_sigmas branch June 5, 2024 13:11
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2 participants