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[BUG] system.updateMolecules() doesn't work correctly for multiple molecules #335

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lohedges opened this issue Sep 13, 2024 · 0 comments · Fixed by #336
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[BUG] system.updateMolecules() doesn't work correctly for multiple molecules #335

lohedges opened this issue Sep 13, 2024 · 0 comments · Fixed by #336
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Currently the system.updateMolecules method doesn't work correctly when multiple molecules are passed in a list since the underlying Sire object (system._sire_object) is only udpated after the final molecule has been updated, not at each iteration. This breaks the logic since a copy of the system is used within the loop to avoid the original system being destroyed if Sire throws an exception on update.

@lohedges lohedges added the bug Something isn't working label Sep 13, 2024
@lohedges lohedges self-assigned this Sep 13, 2024
lohedges added a commit that referenced this issue Sep 17, 2024
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