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Fix issue #23 #24

Merged
merged 2 commits into from
Jul 31, 2024
Merged

Fix issue #23 #24

merged 2 commits into from
Jul 31, 2024

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lohedges
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This PR fixes #23 by only computing the induced dipoles when necessary, i.e. when the embedding method is electrostatic.

@lohedges lohedges added the bug Something isn't working label Jul 31, 2024
@lohedges lohedges requested a review from kzinovjev July 31, 2024 15:25
@lohedges lohedges merged commit 9acbca4 into main Jul 31, 2024
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@lohedges lohedges deleted the fix_23 branch July 31, 2024 15:39
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Error on aarch64 due to unecessary induced dipoles calculation for some embedding methods
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