`gpmd` example is failing with "matrix s has a 0 eigenvalue"
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- Dominant language
- Fortran
- Stars
- 28
- Forks
- 16
- PR merge metrics
- No merged PRs in 30d
Description
The energies of the gpmd example are completely different than they used to be. This might be indicative of a regression in the bml.
Contributor guide
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 reproducing the failing gpmd example and capture the “matrix s has a 0 eigenvalue” error. Compare its energies with the previous behavior and trace the regression into bml; done means the example runs without the zero-eigenvalue failure and produces the expected energies.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- fortran
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100