Prepare ABINIT single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit ABINIT cutoff, k-point, and SCF controls.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# ABINIT Static (Subskill)
## Scope
This skill prepares static tasks only.
It should generate:
- ABINIT input for static SCF
- pseudopotential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
## Must provide
- structure input
- XC functional choice
- cutoff and k-point policy
- SCF convergence policy
## Usually should be explicit
- charge/spin setup
- smearing/occupancy policy for metallic systems
- mixing/iteration controls
## Expected output
1. static-task input layout
1. settings summary and assumptions
1. unresolved choices for confirmation
1. handoff note to `dpdisp-submit` if execution is requested
The line at the top of this page pins the label v0.1.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
GET https://markdownregistry.com/api/v1/artifacts/art_4kq57vfqwckso46o
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/static
GET https://markdownregistry.com/api/v1/blob/4d11da88d6c18c317a4579af551f0db7c431f0c59f8711d48baeca87412a2d88
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
jinzhezenggroup/computational-chemistry-agent-skills · .github/skills/create-skill/SKILL.md · Create new Agent Skills following the agentskills.io specification. Use when the user wants to create, scaffold, or…
jinzhezenggroup/computational-chemistry-agent-skills · agent-workflow/agent-taskboard-manifest/SKILL.md · It is a specification for semantic workflows used by agents to plan, generate, formalize, summarize, and execute…
jinzhezenggroup/computational-chemistry-agent-skills · analysis/phonopy/SKILL.md · General phonon-workflow skill built around phonopy, independent of force backend. USE WHEN you need to prepare…
jinzhezenggroup/computational-chemistry-agent-skills · analysis/reacnetgenerator/SKILL.md · Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/SKILL.md · Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE)…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-calculators/SKILL.md · Route ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-calculators/gpaw/SKILL.md · Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-calculators/mace/SKILL.md · Configure ASE MACE calculator adapter settings for ASE workflows. Use when ASE workflow tasks require MACE backend…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-workflows/SKILL.md · Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-workflows/md/SKILL.md · Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-workflows/neb/SKILL.md · Prepare ASE NEB workflow tasks with backend-agnostic controls. Use when the user needs reaction-path optimization…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-workflows/relax/SKILL.md · Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural…
jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/dft-siesta/static/SKILL.md · Prepare SIESTA single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when…
jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/ase-workflows/static/SKILL.md · Prepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs…
jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/dft-gpaw/static/SKILL.md · Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the…
jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/dft-vasp/static/SKILL.md · Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. Use when the user needs…
jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/dft-cp2k/static/SKILL.md · Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the…
