mcpbeat

Dos

jinzhezenggroup/computational-chemistry-agent-dos

Prepare VASP DOS workflow inputs from existing SCF artifacts and user-specified DOS settings. Use when the user requests total/projected DOS setup and needs INCAR/KPOINTS preparation with explicit prerequisite checks against prior SCF runs.

372 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 dos

The instruction itself

6 sections, as written by the author

VASP DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage input tasks only.

It should:

  • verify prerequisite SCF context is available
  • prepare DOS-specific INCAR/KPOINTS settings
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit availability of prior SCF outputs as needed by the target workflow (for example charge density / wavefunction continuity expectations).

If prerequisites are missing, stop and ask for them.

Must provide

  • source SCF context path
  • DOS intent (total DOS or projected DOS)
  • energy-window / resolution expectations
  • smearing policy and key electronic settings

Usually should be explicit

  • NEDOS
  • LORBIT
  • ISMEAR / SIGMA
  • k-point policy

Expected output

  • DOS-stage task directory/input updates
  • prerequisite check summary
  • settings summary and assumptions
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dos 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.