mphowardlab / mphowardlab/relentless
Add tools to make target ensembles
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- Dominant language
- Python
- Stars
- 13
- Forks
- 1
- PR merge metrics
- No merged PRs in 30d
Description
We should add some tools for making target ensembles. The easiest one is a pure-Python implementation (like @clpetix has) that does displacements of the particles around their lattice sites and computes g(r). A more advanced option could run a simulation with a tethering potential, which would allow us to include things like a hard-core that are more annoying to do in only Python.
Contributor guide
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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
No files, tests, or entry points are named. Start by locating existing ensemble-generation and pair-distribution functionality, then clarify whether the pure-Python displacement and g(r) tool or the tethering-potential simulation is in scope. Done should include the selected target-ensemble workflow and validation of its computed g(r).
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100