mcpbeat

Relax

jinzhezenggroup/computational-chemistry-agent-dft-gpaw-relax

Prepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings. Use when the user needs structure optimization with explicit optimizer and force-convergence policies.

377 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 relax

The instruction itself

6 sections, as written by the author

GPAW Relaxation (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

  • structure input
  • GPAW+ASE optimization script
  • explicit force/step convergence controls

It should not submit or execute jobs.

Relax intent is mandatory

Before producing the script, classify intent:

  • ion-only relaxation
  • cell+ion relaxation (with chosen ASE filter/policy)
  • low-dimensional/slab-oriented constraints

If intent is ambiguous, ask for clarification.

Must provide

  • structure input
  • XC and calculator mode settings
  • optimizer choice (for example BFGS/FIRE)
  • force threshold (fmax)
  • step/trajectory/log policy

Usually should be explicit

  • stress/cell relaxation policy
  • constraints for fixed atoms/layers
  • k-point and smearing settings

Expected output

  • relaxation-task script/input layout
  • explicit relaxation-policy rationale
  • 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-gpaw-relax 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.