q734738781/cp2k-electronic-properties
skills/materials/cp2k-electronic-properties/SKILL.md
Use this skill for CP2K DOS/PDOS, band-style, and population-analysis follow-up planning where parsing is task-specific and should usually be scripted.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster cp2k-electronic-propertiesInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- cp2k-electronic-properties
- description:
- Use this skill for CP2K DOS/PDOS, band-style, and population-analysis follow-up planning where parsing is task-specific and should usually be scripted.
- allowed-tools:
- cp2k_prepare remote_submission remote_submission_batch get_avail_remote_task execute
cp2k-electronic-properties
Overview
Use this skill for CP2K electronic-property stages after the structural footing is clear. The preparation can be managed, but the analysis is often task-specific.
Quick Start
- Start from an accepted structure or prior CP2K stage.
- Prepare a property stage with
cp2k_prepare, usuallyrecipe="dos"orrecipe="sp"with explicitsettings.properties. - Submit with
task_name="cp2k_execute". - Parse property files with a focused workspace script or a trusted parser.
Allowed tools
cp2k_prepareremote_submissionremote_submission_batchget_avail_remote_taskexecute
Workflow
1. Prepare properties explicitly
- Use
settings.propertiesto request the property family needed by the task. - Do not assume DOS, PDOS, band, or population outputs exist unless they were requested in
job.inp.
2. Keep analysis task-specific
- Prefer a short workspace parser for the requested property file rather than a broad bound CP2K analyzer.
- Report the exact files parsed and the assumptions used to align energy windows, spin channels, atom groups, or orbital projections.
Method-critical defaults
- DOS/PDOS settings depend on the scientific question; do not present a generic grid as converged evidence.
- For charge or population analysis, state which CP2K property output was requested and parsed.
Output Contract
Return:
- property-stage path
- submitted receipt/context if executed
- parser script path when created
- output JSON/CSV/plot paths
- limitations of the property extraction
References
- Local source note:
references/cp2k_properties_reference.md - CP2K FORCE_EVAL/PROPERTIES: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html
- CP2K BANDSTRUCTURE: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html
- CP2K DOS: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE/DOS.html
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