Test #2 (nitrogen) from testsuite is failing
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- Dominant language
- C++
- Stars
- 46
- Forks
- 23
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Description
Reference value for `` is `-18.3821 eV` after 49 iterations, but recent runs give ` == -18.0671 eV` after the same number of steps.
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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 locating Test #2 for nitrogen in the testsuite and reproduce its 49-step run. Compare the computed total energy with the stated reference value of -18.3821 eV; the issue is done when the test produces the expected value.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100