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Outdated suggestions cannot be applied.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.
Description
GDB .xyz files cannot be opened because they contain a 5th column (mulliken charges) and data after the usual xyz coordinates. This PR adds a catch-all to the line parsing and ignores everything after the z coordinate. It also stops xyz parsing after the coordinate lines have been iterated over. This allows more flexible xyz parsing by ignoring superfluous data, instead of raising exceptions.
Changelog description
Updated _filter_xyz function to ignore lines after cartesian coordinates in standard xyz files and additional columns in Cartesian coordinate rows. This enables parsing of
gdb
datasetxyz
files.Status
Note
I'm trying to be as surgical as possible here and add the flexibility without needing to create many additional cases. Please let me know if this appears too much of a hack. I think it may be a nice general case to make parsing more flexible (just ignore things we don't care about). I'm not familiar enough with
xyz
varieties to know if this may cause other errors. All current tests still pass.