Bugfix/nvalchemi pbc - #62
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sayeg84
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jacopoventurin,
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yaoyic
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August 3, 2026 07:18
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LGTM, thank you very much @sayeg84 for this PR.
jacopoventurin
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August 3, 2026 15:08
jacopoventurin
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Aug 3, 2026
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Describe your changes here:
NVAlchemi changed the location of its libraries from version 0.2.0 to 0.3.1, which is the one we are currently supporting. This change enables the support in 0.3.1, as well as solving a problem related to the incorrect multiplication of cell_shifts by the cell dimension in bacthed cell pbc neighbor computation.