ORCA Duplicate with Final Orbitals: warn when the copy runs under a different ORCA major version
Nobody has claimed this yet.
Assessment
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Newbie friendliness
- 48/100
Research direction
Start by tracing how guess.gbw is staged and how duplicate jobs determine the source and target ORCA versions; the issue names no files or tests. Check the existing localhost test, then identify how to exercise the remote run path. Done means a warning appears when the ORCA major versions differ, with coverage for the remote path.
Written by the indexing model from the issue text.
Description
guess.gbwin is staged as an input file, so it reaches a remote run directory. A .gbw from one ORCA major version may not be readable by another; ECCE does not compare the source job's ORCA version with the target machine's. Also: the remote path has not been tested (the test launches on localhost).
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 21m
- Merged PRs (30d)
- 1
Getting set up
This project ships no dev container, Dockerfile or contributing guide, so setting up is up to you: start from its README, and see our first-contribution guide for the general steps.
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.
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