Is isotropic minimization really what we want?
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Description
As this page states, iso 0 means the sum of the diagonal components of the pressure tensor becomes zero, while aniso 0 means each of the diagonal components must become zero. Is iso 0 really what we want?
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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 at src/atomistics/calculators/lammps/commands.py#L17 and read the linked LAMMPS fix_box_relax documentation. Compare the meanings of iso 0 and aniso 0 against the intended minimization behavior, then seek a maintainer decision on which setting is correct. Done means the intended behavior is resolved and the issue specifies an actionable change.
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Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100