IRC playback: the selected MO follows the animation (orbitals along the reaction path)

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@ohlincha 已經在處理了。

開始於 2026年11月2日。

評估

難度
5/5
預估耗時
一週以上
新手友好度
18/100
Issue 類型
功能
描述清晰度
基本清楚
活躍度
活躍
技術堆疊
c
領域
computer-graphics, data-visualization

研究方向

This is design work spanning the Viewer's MO and Density Map display, the ECCE-QM storage of IRC-point orbitals (#549), and per-point single-point jobs for ORCA (#751) and Gaussian. Start by confirming how the Viewer currently selects an MO and how IRC orbitals are stored, then agree on an overlap-based MO matching and a caching scheme. Done means the playback follows the chosen MO on the organic-set Diels–Alder and SN2 IRCs.

由索引模型根據 Issue 內容生成。

描述

While an IRC is played in the Viewer, the displayed MO (and the Density Map/Profile) follows the current point, so the change of the orbitals along the path can be watched: e.g. the π orbitals becoming σ bonds in a Diels–Alder reaction, or the C–Cl/C–Br σ* in SN2.

  • ECCE-QM already stores the orbitals of every IRC point (#549); what is missing is following the playback, and keeping the same MO (by character/overlap with the previous point, not by index) from point to point.
  • ORCA prints orbitals only at the TS (#751). Per-point orbitals need single points along the path (one job per point, or one multi-step job), run after the IRC.
  • Gaussian 16: to check what an IRC can write per point.
  • Rendering speed: an isosurface per frame; precompute while playing slowly, cache.

Example targets: the organic set's Diels–Alder and SN2 IRCs.

主要語言
C
星號
10
分支
8
平均合併
21 分鐘
30 天內合併 PR
1

環境準備

這個專案沒有提供開發容器、Dockerfile 或貢獻指南，環境需要你自己搭建：先看它的 README，通用步驟見我們的新手貢獻指南。

從這裡開始

  1. 先讀完整個 Issue，再讀專案的貢獻指南。
  2. 在 Issue 下留言說明你要接手 —— 這能避免兩個人做同樣的事。
  3. Fork 儲存庫，在一個分支上完成修改。
  4. 送出 Pull Request，並在描述裡引用這個 Issue 編號。

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