Ideas for later (kept open)
Nobody has claimed this yet.
Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 6/100
- Issue type
- Feature
- Clarity
- Needs clarification
- Activity status
- Active
- Domain
- data
Research direction
This is a standing list of unplanned ideas, not a task, so there is no file, test or entry point to start from. The two items are an NBO FILE47 export and an independent natural population analysis in ECCE-QM, both of which need design decisions first. A newcomer should not pick this up; a maintainer would need to split out a concrete issue before any work begins.
Written by the indexing model from the issue text.
Description
A standing list of ideas that are not planned for any release. Each is added as a comment with enough context to pick it up later; when one is taken up it gets its own issue.
ECCE-QM and NBO
- FILE47 output: ECCE-QM writes NBO's FILE47 (wavefunction and basis) so that a user with an NBO licence can run GenNBO on it; ECCE then reads NBO's results and orbital files as for ORCA and Gaussian (#313). The NBO manual invites this kind of interface.
- Own natural population analysis: an independent implementation of natural atomic orbitals and NPA charges in ECCE-QM, from the published method (Reed, Weinstock, Weinhold 1985; Reed, Curtiss, Weinhold 1988), as JANPA, PySCF and Psi4 have. Not a port of NBO's code and not named "NBO". Full NBO search (bonds, lone pairs, resonance) is much larger.
- 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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