convergence-debugging
Diagnose and fix failed Quantum ESPRESSO calculations using only the relevant input/output/log artifacts.
Skill by chouyoudou
Chalk Labs
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Works with Claude Code, Claude apps, Codex, Cursor, Gemini CLI, GitHub Copilot, VS Code, OpenCode, Goose, Windsurf. Read the repository before you give any tool access to your data.
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About
Use cases: agent-building
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What's inside
- Skill name
convergence-debugging- Description
- Diagnose and fix failed Quantum ESPRESSO calculations using only the relevant input/output/log artifacts.
- License
- MIT
- Instructions
- 23 lines in SKILL.md · view on GitHub
Files (1)
- SKILL.md
SKILL.md (first lines)
# Convergence Debugging ## Procedure 1. Read only the user-specified input, output, log, or error artifact. 2. Identify whether the failure is electronic convergence, geometry, resource, pseudopotential, smearing, k-point, cutoff, or scheduler related. 3. Propose explicit input/resource changes. 4. Do not resubmit or rewrite files unless the user authorizes execution. 5. Record the diagnosis and proposed change in `matsci_state`. ## Pitfalls - Do not inspect unrelated files in a working directory when the user asked for a specific failed artifact. - Do not claim physical conclusions from a failed calculation. ## Verification Run `matsci_run_harness` with suite `recovery`.
From chouyoudou/matsci-mcp, MIT.
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Signals
- Stars
- 0
- Forks
- 0
- Open issues
- 1
- Last commit (this folder)
- Apr 26, 2026 (6 months ago)
From GitHub (fetched Oct 24, 2026).
Details
- License
- MIT
- Repository
- github.com/chouyoudou/matsci-mcp
- First seen
- Oct 24, 2026
- Last checked
- Oct 24, 2026
- Source
- GitHubgithub-graphql
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convergence-debugging
chouyoudou
Diagnose and fix failed Quantum ESPRESSO calculations using only the relevant input/output/log artifacts.
SkillDFreshness: DClaude Code +9
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Cite this page
convergence-debugging skill. Agent Mart. https://agentmart.dev/skills/chouyoudou-convergence-debugging-f6e0cc (last updated 2026-10-24)