relax

Name: relax
Author: jinzhezenggroup

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How to install relax?

jinzhezenggroup/computational-chemistry-agent-skills/relax

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relax

Installs into the current project.

Summary

Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.

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SKILL.md

1	# ASE Relax Workflow (Subskill)
2
3	## Scope
4
5	This subskill prepares relaxation workflow tasks only.
6
7	It should generate:
8
9	- optimizer workflow script (`BFGS`/`FIRE` etc.)
10	- convergence policy (`fmax`, max steps)
11	- constraints and trajectory/log policy
12
13	## Must provide
14
15	- structure input
16	- selected backend adapter
17	- optimizer choice
18	- force threshold and step limits
19
20	## Usually should be explicit
21
22	- fixed-atom/layer constraints
23	- stress-aware relaxation policy
24	- restart behavior
25
26	## Expected output
27
28	1. relax workflow script/layout
29	1. optimizer/convergence summary
30	1. assumptions and unresolved choices
31	1. handoff note to `dpdisp-submit` if execution is requested

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