convergence-debugging
Diagnose and fix failed Quantum ESPRESSO calculations using only the relevant input/output/log artifacts.
Skill by chouyoudou
Chalk Labs
Need help deploying convergence-debugging?
Chalk Labs sets up agents like this inside real teams: connected to your tools, tested on your data, with a human in the loop where it matters.
Install
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.
npx agentmarket install skill/chouyoudou-convergence-debugging
Asks which of your tools to add it to (Claude Code, Codex, Cursor, VS Code, Windsurf, Gemini CLI, Claude Desktop) and shows the change first. See https://agentmart.dev/cli.
Get the weekly diff
The weekly diff: one email a week with new agent tools, notable updates and grade changes, plus security alerts for tools you follow. Double opt-in, one-click unsubscribe.
About
Reviews
Write a reviewNo reviews yet. Installed it? Reviews come from verified installers only. How reviews work
Permissions
What this skill can do and what it asks for, from its SKILL.md. Checked Oct 25, 2026.
- Tools
- No tools found
- Secrets
- None asked for
- Install scripts
- None found
Network hosts it talks to 1
codeload.github.com· found in install command
Files it touches
~/.claude/skills/convergence-debugging
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.
More from chouyoudou/matsci-mcp
- 0.406score
matsci-agent-entry
chouyoudou
Entry skill for DFT/materials-science tasks using the matsci-agent Hermes plugin.
SkillDFreshness: DClaude Code +9 - 0.406score
surface-adsorption
chouyoudou
Surface and adsorbate workflow for CO/Pt(111), adsorption energies, site/orientation comparison, and same-functional accounting.
SkillDFreshness: DClaude Code +9 - 0.404score
beef-uncertainty
chouyoudou
BEEF-vdW ensemble workflow for uncertainty-aware DFT energy differences.
SkillDFreshness: DClaude Code +9 - 0.404score
dft-qe-workflow
chouyoudou
Quantum ESPRESSO DFT workflow for initial structures, pseudopotentials, convergence tests, EOS, and lattice constants.
SkillDFreshness: DClaude Code +9 - 0.404score
hpc-slurm-qe
chouyoudou
Slurm/Quantum ESPRESSO resource selection, dry-run scripts, submission policy, and output handling.
SkillDFreshness: DClaude Code +9 - 0.401score
sol27lc-protocol
chouyoudou
Fixed Sol27LC-style lattice-constant benchmark protocol.
SkillDFreshness: DClaude Code +9
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
Same skill elsewhere
Copies of this SKILL.md published by others; search shows only one of them.
More from chouyoudou
- 0.406score
matsci-agent-entry
chouyoudou
Entry skill for DFT/materials-science tasks using the matsci-agent Hermes plugin.
SkillDFreshness: DClaude Code +9 - 0.406score
surface-adsorption
chouyoudou
Surface and adsorbate workflow for CO/Pt(111), adsorption energies, site/orientation comparison, and same-functional accounting.
SkillDFreshness: DClaude Code +9 - 0.404score
beef-uncertainty
chouyoudou
BEEF-vdW ensemble workflow for uncertainty-aware DFT energy differences.
SkillDFreshness: DClaude Code +9 - 0.404score
dft-qe-workflow
chouyoudou
Quantum ESPRESSO DFT workflow for initial structures, pseudopotentials, convergence tests, EOS, and lattice constants.
SkillDFreshness: DClaude Code +9 - 0.404score
hpc-slurm-qe
chouyoudou
Slurm/Quantum ESPRESSO resource selection, dry-run scripts, submission policy, and output handling.
SkillDFreshness: DClaude Code +9 - 0.401score
sol27lc-protocol
chouyoudou
Fixed Sol27LC-style lattice-constant benchmark protocol.
SkillDFreshness: DClaude Code +9
Done for you
Rather not set it up yourself?
Chalk Labs scopes, builds and runs agents for your team: the task audit, the eval harness, the integrations and the weekly ops report. Fixed scope, priced before we start.
See how we build AI agents →Read the case studies
Chalk Labs is a two-founder AI and growth studio. We build AI agents, CRMs and MVPs for Web3 and AI companies, and have shipped 50+ product and token launches.
- launches shipped
- 50+
- launches shipped
- media placements
- 500+
- media placements
- founders on every account
- 2
- founders on every account
Press we've placed: Forbes · CoinDesk · Decrypt · Cointelegraph · The Block
Rahil Jain, Co-founder, Chalk Labs. Ex-Goldman Sachs engineer. You talk to the person who builds it.
Get convergence-debugging running in your business
Tell us what you want to automate. A founder replies within one working day with a plan, not a pitch deck.
Cite this page
convergence-debugging skill. Agent Mart. https://agentmart.dev/skills/chouyoudou-convergence-debugging (last updated 2026-10-24)