Partial charges: read every scheme ORCA, Gaussian and NWChem provide, and show them like Mulliken
還沒有人認領這個 Issue。
評估
研究方向
Start by tracing how Mulliken and ESP charges are parsed into the per-atom tables and displayed through data/client/config/PropertyPanelDescriptor.xml. Then add support in the listed order, checking each parser against real ORCA, Gaussian, and NWChem outputs and verifying that the atomic charges sum to the total charge. The issue also proposes a unified scheme selector, comparison table, and comparable colour scales.
由索引模型根據 Issue 內容生成。
描述
Requested for research use (partial charges). Today ECCE reads Mulliken (NWChem, ORCA, Gaussian, MOPAC, ECCE-QM), ESP fits (NWChem esp, Gaussian MK/CHELPG) and ORCA CHELPG when requested. Everything else the codes provide is ignored.
Not read yet
| Scheme | ORCA | Gaussian 16 | NWChem |
|---|---|---|---|
| Löwdin | printed by default | — | printed on request |
| Mayer (atomic charge, bond orders) | printed by default | "Do Mayer BO" offered, output not read | — |
| Hirshfeld | ! Hirshfeld |
Pop=Hirshfeld |
— |
| CM5 | — | with Pop=Hirshfeld |
— |
| MBIS | ! MBIS (ORCA 5+) |
— | — |
| NPA (NBO) | with NBO | Pop=NBO6 already offered, NPA not read |
via NBO's file |
| APT | — | printed with Freq |
— |
Order (cheapest first):
- Read what is printed already: ORCA Löwdin and Mayer, Gaussian NPA (already requestable) and APT.
- Offer and read Hirshfeld (ORCA, Gaussian), CM5 (Gaussian), MBIS (ORCA) in the Calculation Editor.
- NWChem Löwdin; NBO for ORCA and NWChem if the NBO program is available.
Display: the general PartialCharges panel (table, colour scale, atoms coloured by charge; used for ESPCHARGE) can show each new property by declaring it in data/client/config/PropertyPanelDescriptor.xml (group Charges, class PartialCharges), as long as the parse scripts store the same per-atom table. On top of that:
- one "Atomic charges" entry with a scheme choice, instead of one menu entry per scheme;
- a comparison table (atoms × schemes), optionally a plot of charge per atom for each scheme;
- the same, optionally fixed, colour scale across schemes so colours are comparable.
Verification: each scheme checked against a real output of that code (water, a small ion pair, a transition-metal complex), with sums matching the total charge, as in the teaching set.
- 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。
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