Reaction overview: ΔE/ΔG chart for a set of reactions with the spread over low-frequency treatments and the soft modes
Nobody has claimed this yet.
Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 25/100
- Issue type
- Feature
- Clarity
- Mostly clear
- Activity status
- Active
- Tech stack
- c
- Domain
- data-visualization
Research direction
Start by reading the existing Compare Energies view and issue #692 for the low-frequency treatments; the payload does not name source files or tests. The request is for a reaction overview showing ΔE_el and ΔG, uncertainty spreads, species, and soft-mode contributions, with CSV/JSON export and command-line access. Done means the chart and per-panel exports expose those values.
Written by the indexing model from the issue text.
Description
One view of a set of reactions (Compare Energies already takes coefficients): a bar or level chart of ΔE_el and ΔG per reaction, each ΔG with its spread over low-frequency treatments (#692), the species drawn under it, and for each species the soft modes (< 100 cm⁻¹) with their share of S and G, so it is visible which modes make a ΔG uncertain. Today done by script and LaTeX tables (user wishlist, 2026-10-30).
Every panel's numbers should also be exportable (CSV/JSON) and reachable from the command line (#696).
- 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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