CP2K: register the code, with a first editor, input generator and parser (periodic DFT+U geometry optimisation)
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評估
研究方向
This is a multi-stage feature, so start by reading how an existing code is registered: the EDML files under scripts/codereg and the code lists, then the sh job scripts that launch cp2k.psmp or cp2k.ssmp. Stages two to four (editor, input generator, output parser) each need the existing editor and parser patterns for another code. Done means the first-case calculation is generated, run and parsed on the test cell, which the issue asks to be built from a real job.
由索引模型根據 Issue 內容生成。
描述
CP2K is one of the target codes, but ECCE has no CP2K support yet: there is no code registration (EDML, scripts/codereg), no input generator, and no output parser. The Builder already opens with the lattice tools for periodic codes (#300).
First case
A periodic geometry optimisation with Quickstep:
- GPW, MOLOPT basis sets and GTH pseudopotentials, with the basis and potential files given by name
- PBE, with D3 dispersion
- DFT+U on a transition-metal site
- UKS, with charge and multiplicity set
- OT SCF
- periodic in XYZ, with the cell taken from the Builder lattice
- coordinates written into the input or a PDB coordinate file
Stages
- Code registration. CP2K in Register Machines and in the code lists, run as
cp2k.psmp(MPI) orcp2k.ssmp, through the sh job scripts. - Calculation editor for the first case: run type (ENERGY, GEO_OPT, CELL_OPT), functional, basis/potential per element, charge, multiplicity, UKS, +U per element (U value and orbital), dispersion, cutoff/rel_cutoff, SCF settings, memory in GB (#77 rule).
- Input generator (
ai.cp2kor a.tpl) writing&GLOBAL,&FORCE_EVAL/&DFT,&SUBSYSwith&CELL,&COORD,&KIND, and&MOTIONfor optimisations. - Output parsing: total energy, SCF and optimisation progress (Organizer progress, #284), final geometry from the
-pos-1.xyztrajectory, cell, Mulliken charges, spin moments. - Test set: a small cell derived from a real job (no third-party research data in the repo), run on niobium and on Kebnekaise.
Later
MD (NVT/NPT), CELL_OPT, vibrational analysis, QM/MM (FIST), restart from .wfn.
- 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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