List of atoms in single HDF5 output incorrect
Open
Nobody has claimed this yet.
bug
- Dominant language
- C++
- Stars
- 47
- Forks
- 15
- Avg merge
- 12h 20m
- Merged PRs (30d)
- 3
Description
This is an issue related to writing a list in parallel into a single file. The issue affects vizualizations as .xyz files generated from the read_hdf5 script are not correct.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by inspecting the read_hdf5 script and the code that writes a list in parallel into a single HDF5 file. Reproduce the issue by generating an .xyz file, then verify that the atom list used for visualization matches the source data.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- data
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100