mcpbeat

Static

jinzhezenggroup/computational-chemistry-agent-dftbplus-static

Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.

304 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

5 sections, as written by the author

DFTB+ Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

  • geometry input
  • dftb_in.hsd for static SCC/non-SCC run
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • SK parameter set choice
  • SCC policy (SCC/non-SCC) and convergence settings
  • k-point policy for periodic systems

Usually should be explicit

  • charge/spin setup when relevant
  • mixer/max-iteration/tolerance settings
  • dispersion/third-order corrections when relevant

Expected output

  • static-task input/script layout
  • settings summary and assumptions
  • unresolved choices for confirmation
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dftbplus-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.