GROMACS results: what a minimisation shows (pressure, step plots, energy format)
還沒有人認領這個 Issue。
評估
- 難度
- 4/5
- 預估耗時
- 3-5 天
- 新手友好度
- 25/100
- Issue 類型
- 功能
- 描述清晰度
- 基本清楚
- 活躍度
- 活躍
- 技術堆疊
- c
研究方向
Start in the Builder's Properties results view for a finished GROMACS minimisation, where pressure is shown as a full-height scalar panel, and in the Geometry Step Plots menu, which offers only Pressure and greys out the Y-axis. Done means that pressure is hidden for EM, potential energy and Fmax are selectable against step, step-click is active only when frames exist, and energies use significant figures with kJ/mol. Design choices are still open, so confirm them with maintainers (#180, #262, #241) before coding.
由索引模型根據 Issue 內容生成。
描述
Found 2026-10-15 viewing a finished GROMACS minimisation (MINFF clay, 10236 atoms) in the Builder's Properties.
- Pressure is shown for a minimisation as a single final value (2030.8600000000 Bar) in a full-height panel. Pressure during an energy minimisation has no physical meaning: there are no velocities, so no kinetic term. Drop it for EM. For MD, show pressure as a time series beside temperature and density, not as a scalar.
- Geometry Step Plots offers only Pressure vs step, and the Y-axis menu is greyed out. For EM the useful series are potential energy and maximum force (Fmax) against step, the convergence quantities.
- Clicking a point should show that step's structure only when frames exist. EM normally writes only the final structure, so without frames the plot should not look clickable.
- Animation belongs to MD trajectories (#180), with the plot cursor following the frame.
- Total energy is shown as -4514170.000000 kJoule/Mole: fixed decimals on a large value, and the unit is spelled kJoule/Mole. Use significant figures and kJ/mol.
- A scalar property should not take a full-height panel.
For the GROMACS round (#262/#241). Related: #180.
- 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
- 先讀完整個 Issue，再讀專案的貢獻指南。
- 在 Issue 下留言說明你要接手 —— 這能避免兩個人做同樣的事。
- Fork 儲存庫，在一個分支上完成修改。
- 送出 Pull Request，並在描述裡引用這個 Issue 編號。
FriendsofECCE/ECCE 的其他 Issue
-
難度 2/5 1-3 小時 新手友好度 70/100
FriendsofECCE/ECCE#336 · 1 則留言 ·
-
難度 4/5 3-5 天 新手友好度 25/100
FriendsofECCE/ECCE#339 ·
-
難度 4/5 3-5 天 新手友好度 28/100
FriendsofECCE/ECCE#338 · 2 則留言 ·
-
Basis Set Tool: periodic table cut off on the right; elements 110-118 still have placeholder names未關閉
難度 4/5 3-5 天 新手友好度 40/100
FriendsofECCE/ECCE#337 ·
-
難度 5/5 一週以上 新手友好度 8/100
FriendsofECCE/ECCE#335 ·
查看 FriendsofECCE/ECCE 的全部 Issue
相似的 Issue
-
bug
難度 2/5 1-3 小時 新手友好度 62/100
ChrisTitusTech/dwm-titus#397 ·
維護者通常 1 天內回覆
-
good first issue help wanted language:fr translation
難度 1/5 1-3 小時 新手友好度 85/100
mrvi0/cli-cheatsheet#160 ·
-
Test modules use volatile int for cross-thread flags instead of atomics可能已有人在做 @rahimuddin140 今天認領。 未關閉
難度 2/5 1-3 小時 新手友好度 72/100
valkey-io/valkey#4899 · 1 則留言 ·
維護者通常 2 天內回覆
-
Profiler (Remotery) leaks a socket for every connection that fails the WebSocket handshake可能已有人在做 @rthery 今天認領。 未關閉triage
難度 2/5 1-3 小時 新手友好度 72/100
維護者通常 1 天內回覆
-
Symlink in release archive attempts traversal可能已有人在做 @Tiancheng-Xu 今天認領。 未關閉
難度 2/5 1-3 小時 新手友好度 62/100
維護者通常 1 天內回覆