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Box from coords #321

Merged
merged 17 commits into from
Sep 28, 2023
Merged

Box from coords #321

merged 17 commits into from
Sep 28, 2023

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fgrunewald
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@fgrunewald fgrunewald commented May 16, 2023

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.

@fgrunewald fgrunewald added enhancement New feature or request wait_for_vermouth This PR is waiting for new release of vermouth/martinize labels May 16, 2023
@fgrunewald fgrunewald linked an issue May 27, 2023 that may be closed by this pull request
@fgrunewald fgrunewald marked this pull request as ready for review August 17, 2023 09:03
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Mostly looks good, some small comments

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LGTM :)

@fgrunewald fgrunewald merged commit 2fc4b16 into master Sep 28, 2023
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@fgrunewald fgrunewald deleted the box_from_coords branch September 28, 2023 09:07
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enhancement New feature or request wait_for_vermouth This PR is waiting for new release of vermouth/martinize
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Raise Legible Error if Positions are not good
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