mcpbeat

Static

jinzhezenggroup/computational-chemistry-agent-dft-vasp-static

Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. Use when the user needs single-point electronic structure/total-energy calculations with INCAR generation, KSPACING-based k-point policy (or explicit KPOINTS on request), and POTCAR mapping instructions.

360 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
copies elsewhere
how many repositories repackaged it
118
stars on the repo
on the repository, not the skill itself

Install

one command, takes just this skill from the repository 
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill static

The instruction itself

6 sections, as written by the author

VASP Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

  • POSCAR
  • INCAR
  • optional KPOINTS (manual mesh only when requested)
  • POTCAR mapping/assembly instructions

It should not submit or execute jobs.

Must provide

  • structure input
  • ENCUT
  • k-point policy (KSPACING default or explicit mesh)
  • ISMEAR / SIGMA
  • POTCAR mapping for each element

Usually should be explicit

  • EDIFF
  • NELM
  • PREC
  • LREAL
  • ISPIN / MAGMOM when relevant
  • IVDW when relevant

K-point policy

  • default: KSPACING in INCAR
  • generate KPOINTS only when user asks for explicit mesh

Expected output

  • task directory with generated input files
  • settings summary and assumptions
  • unresolved choices for user confirmation
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dft-vasp-static from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.