OpenFreeEnergy / OpenFreeEnergy/feflow
Allow passing a `json` file for forcefield parameters cache
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- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
The system generator allows for passing a json file with precomputed forcefield parameters for different molecules. We should make changes such as if the user specifies a cache file it gets copied to the corresponding shared/scratch directories and used from there. As of this moment, the protocol accepts the settings but does not copy any file to the shared/scratch directories.
This would avoid having to always compute the partial charges with some implementation, especially if users want to force a specific partial charges calculation.
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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
Locate the system generator and trace how the cache-file setting is currently accepted. Inspect the existing handling of shared and scratch directories; done means a user-specified JSON cache is copied to the appropriate directories and used for forcefield parameters.
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Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100