Duplicate with Final Orbitals for more codes (9.4): Gaussian 16, NWChem, ECCE-QM, then MOPAC, CP2K, QE
Nobody has claimed this yet.
Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 35/100
- Issue type
- Feature
- Clarity
- Mostly clear
- Activity status
- Active
- Tech stack
- c
- Domain
- desktop, developer-experience
Research direction
Start by reading the existing ORCA implementation referenced as issue #75 and trace how it stages guess.gbwin into local and remote run directories. Then investigate how Gaussian 16 checkpoint files, NWChem .movecs files, and ECCE-QM MO coefficients are stored and consumed; the issue prioritizes those three routes. Done means each route can reuse the source orbitals, with tests covering the inputs and staging; the ORCA remote path also needs a real remote test.
Written by the indexing model from the issue text.
Description
Today only ORCA (#75): the source's orbitals become an input file (guess.gbwin) that Launch stages into the run directory, local or remote.
Routes: Gaussian 16 = the source's .chk staged + Guess=Read (same Gaussian version); NWChem = .movecs + vectors input; ECCE-QM = the stored MO coefficients read directly; MOPAC = OLDENS with the .den file; CP2K = .wfn + SCF_GUESS RESTART; Quantum ESPRESSO = the .save directory + startingwfc='file' (largest).
Order: Gaussian 16, NWChem, ECCE-QM first. Also still to do: a real remote test of the ORCA path.
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 57m
- Merged PRs (30d)
- 2
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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