Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR adds a new testing framework, which computes the minimum distance of the output file generated by packmol using the CellListMap.jl Julia package.
This will allow us testing the implementation of PBCs in different contexts, as
CellListMap.jl
supports them.To add additional tests, include the appropriate input files in
testing/input_files
andtesting/structure_files
and add the corresponding line totest.sh
, which currently is: