IRC playback: the selected MO follows the animation (orbitals along the reaction path)
@ohlincha 已经在做这个了。
开始于 2026年11月2日。
评估
- 难度
- 5/5
- 预计耗时
- 一周以上
- 新手友好度
- 18/100
- Issue 类型
- 功能
- 描述清晰度
- 基本清楚
- 活跃度
- 活跃
- 技术栈
- c
调研方向
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.
由索引模型根据 Issue 内容生成。
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.
- 主要语言
- C
- 星标
- 10
- 派生
- 8
- 平均合并
- 21 分钟
- 30 天内合并 PR
- 1
环境准备
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- Fork 仓库，在一个分支上完成修改。
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FriendsofECCE/ECCE 的其他 Issue
-
bug
难度 2/5 1-3 小时 新手友好度 62/100
FriendsofECCE/ECCE#843 ·
-
难度 2/5 1-3 小时 新手友好度 76/100
FriendsofECCE/ECCE#717 ·
-
难度 2/5 1-3 小时 新手友好度 70/100
FriendsofECCE/ECCE#336 · 1 条评论 ·
-
Workflow from a recipe: the next step's editor says there is no structure although the step has one可能已有人在做 @ohlincha 今天认领。 未关闭bug
FriendsofECCE/ECCE#847 · 已指派 1 人 ·
-
enhancement
难度 5/5 一周以上 新手友好度 25/100
FriendsofECCE/ECCE#845 · 1 条评论 ·
查看 FriendsofECCE/ECCE 的全部 Issue
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