llnl / llnl/qball

Small bug for cell volume calculation

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#32 0 comments 0 reactions 0 assignees View on GitHub

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Dominant language
C++
Stars
46
Forks
23
PR merge metrics
No merged PRs in 30d

Description

In UnitCell.cc and line 51, fabs is needed. This could a problem for some cell vectors.

Contributor guide

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Open UnitCell.cc at line 51 and inspect the cell-volume calculation, starting with the existing use of the cell vectors. Apply the requested fabs handling and verify that the project still builds or its relevant calculation checks pass.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
backend
Issue type
Bug
Difficulty
1/5
Estimated time
Under an hour
Activity status
Stale
Clarity
Clearly specified
Newbie friendliness
35/100

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