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Bugfix -- bondsets, and writing input and stopping. #124

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merged 6 commits into from
Dec 18, 2023
Merged

Bugfix -- bondsets, and writing input and stopping. #124

merged 6 commits into from
Dec 18, 2023

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paulsaxe
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Bugfix: there was an error creating new bonesets if the charges needed updating

Added --input-only flag to stop after writing the MOPAC input without running the calculation.

@paulsaxe paulsaxe added bug Something isn't working enhancement New feature or request labels Dec 18, 2023
@paulsaxe paulsaxe requested a review from seamm December 18, 2023 16:51
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codecov bot commented Dec 18, 2023

Codecov Report

Merging #124 (f6bd8e2) into main (ddb57c9) will increase coverage by 0.08%.
The diff coverage is 12.90%.

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seamm
seamm approved these changes Dec 18, 2023
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LGTM

@seamm seamm merged commit 4f37dc2 into main Dec 18, 2023
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@seamm seamm seamm approved these changes

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@paulsaxe @seamm