OpenFreeEnergy / OpenFreeEnergy/openfe
Add a trajectory convert CLI command
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enhancement
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Users may frequently want to create a trajectory file of a specific lambda state that then they can visualize/use elsewhere. A trjconv CLI command would be helpful to take in MutiStateReporter trajectory files and write trajectory files of individual lambda states.
Contributor guide
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 the existing CLI entry points and the MutiStateReporter trajectory handling. Define how the trjconv command selects a lambda state and what trajectory format it writes; done means a command can produce an individual-lambda trajectory suitable for visualization or reuse.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100