CP2K: register the code, with a first editor, input generator and parser (periodic DFT+U geometry optimisation)
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调研方向
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.
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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.
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- 30 天内合并 PR
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- 提交 Pull Request，并在描述里引用这个 Issue 编号。
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