Reaction studies are no longer offered under New (9.1.1): tell us if you use them
Nobody has claimed this yet.
Assessment
- Difficulty
- 1/5
- Estimated time
- Under an hour
- Newbie friendliness
- 15/100
- Issue type
- Feature
- Clarity
- Mostly clear
- Activity status
- Active
- Domain
- desktop
Research direction
This is a usage survey, not a code task: the payload names no files, tests or entry points to change. Read the issue and the linked #329 and #330 to see the plan, then comment with whether you run the gas phase or condensed phase reaction study and how. Done means your answer is posted, which maintainers use to decide whether to restore either study.
Written by the indexing model from the issue text.
Description
From 9.1.1, New → Gas Phase Reaction Study and New → Condensed Phase Reaction Study are no longer offered in the Organizer.
- The gas phase study depends on DirDyVTST, whose last release was in 2008 and which is no longer distributed by its authors, with NWChem as the only code.
- The condensed phase study (Solvate, then NWChem plane-wave metadynamics) has not been tested in ECCE 8 or 9.
Studies that already exist in a project still open as before. NWChem's plane-wave module is still available in an ordinary NWChem calculation: choose PSPW or BAND in the Theory list (Car-Parrinello MD is a run type of PSPW).
If you use either study, please comment here with what you run. They can be switched back on, and the condensed phase study may come back with CP2K (#329). The plan for reaction rates is in #330.
- 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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