gpaw

Name: gpaw
Author: jinzhezenggroup

113stars23forks

How to install gpaw?

jinzhezenggroup/computational-chemistry-agent-skills/gpaw

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

Installs into the current project.

Summary

Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.

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SKILL.md

1	# ASE GPAW Adapter (Subskill)
2
3	## Scope
4
5	This adapter configures GPAW backend parameters for ASE workflows.
6
7	It should return calculator configuration, not workflow logic.
8
9	## Must provide
10
11	- GPAW mode (`PW` / `LCAO` / `FD`)
12	- XC choice
13	- k-point policy
14	- convergence controls
15
16	## Usually should be explicit
17
18	- occupation/smearing policy
19	- spin setup
20	- restart/checkpoint policy
21
22	## Expected output
23
24	1. calculator configuration payload
25	1. backend assumptions and prerequisites
26	1. unresolved backend choices

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