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Box from coords #321
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Box from coords #321
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fgrunewald
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This PR is waiting for new release of vermouth/martinize
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May 16, 2023
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pckroon
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Sep 21, 2023
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Mostly looks good, some small comments
pckroon
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Sep 28, 2023
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LGTM :)
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Labels
enhancement
New feature or request
wait_for_vermouth
This PR is waiting for new release of vermouth/martinize
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Implements new logic for handling boxes. Boxes are either defined via CLI or via provided starting coordinates. If they conflict the box with starting coordinates is taken. The 'dens' flag is completely ignored if the starting coordinates provide a box. Should this raise a warning???
This PR depends on vermouth PR #516 that implements reading of boxes.