OpenFreeEnergy / OpenFreeEnergy/openfe
create `openfe-validate`
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
After we manually run openfe gather on the outputs and use the -o flag to save the results, (tyk2.tsv for example), we need a command that will read in that output from gather and check to see if the results match (to some tolerance, like % 2 kcal/mol). The file name will be used to determine which system we compare the benchmark to.
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 from the existing openfe gather command and its -o output, such as tyk2.tsv, to understand the input format and system naming. The work is done when a new openfe-validate command reads that output, selects the benchmark from the filename, and reports whether results fall within the requested tolerance.
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
- Mostly clear
- Newbie friendliness
- 38/100