Output labels -- consistent nomenclature
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Description
In https://github.com/pyiron/atomistics/pull/123 the LAMMPS output for calc_static() defines the output energy as energy. This equals the potential energy calculated by calc_md(). We should address this inconsistency and make sure it is still consistent with the other simulation code interfaces.
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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 reviewing pull request 123 and the implementations of calc_static() and calc_md() that produce the LAMMPS outputs. Compare their energy labels with the other simulation code interfaces. Done means the nomenclature is consistent across these interfaces and the affected behavior is covered by the relevant tests.
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Assessment
- Domain
- hpc
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100