Execute qualquer Skill no Manus
com um clique

Execute qualquer Skill no Manus com um clique

gpaw

Estrelas107

Forks23

Atualizado24 de março de 2026 às 04:21

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.

Instalação

Instalar com Codex ou Claude Copie este prompt, cole no Codex, Claude ou outro assistente e deixe que ele revise a página da skill e instale para você.

Executar no Manus

Fonte

jinzhezenggroup

jinzhezenggroup/computational-chemistry-agent-skills

Abrir repositório GitHub Ver repositórios do creator

Download

Executar no Manus

Ocupações relacionadasSOC

Baseado na classificação ocupacional SOC

Cientistas biológicos, todos os outrosCiências da Vida, Físicas e Sociais·SOC 19-1029

SKILL.md

readonly

name	gpaw
description	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.
compatibility	Requires ASE, GPAW, and a runnable GPAW Python environment.
license	MIT
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://gitlab.com/ase/ase"}

ASE GPAW Adapter (Subskill)

Scope

This adapter configures GPAW backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

GPAW mode (PW / LCAO / FD)
XC choice
k-point policy
convergence controls

Usually should be explicit

occupation/smearing policy
spin setup
restart/checkpoint policy

Expected output

calculator configuration payload
backend assumptions and prerequisites
unresolved backend choices

Mais deste repositório

mesmo repositório

openbabel

jinzhezenggroup/computational-chemistry-agent-skills

A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extracting structures for computational workflows. USE WHEN you need to convert between chemical file formats (e.g., xyz, pdb, mol, smi, gjf), generate 3D structures from SMILES using `--gen3d`, render molecule images (PNG/SVG), or extract geometries from simulation logs to build new inputs.

2026-05-27107

xtb

jinzhezenggroup/computational-chemistry-agent-skills

Prepare and explain xTB semiempirical quantum-chemistry workflows for single-point energy, forces, charges, dipole, geometry optimization, and molecular dynamics. Use when the user asks for xTB calculations directly, or wants to use xTB through Python/ASE/dpdata bridges while keeping xTB as the primary method rather than as an ASE-only backend.

2026-04-29107

dpdisp-submit

jinzhezenggroup/computational-chemistry-agent-skills

Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. USE WHEN the user needs to submit batch jobs to a cluster, run commands on a remote server, execute tasks via job schedulers (Slurm, PBS, LSF), or safely run long-term/background shell commands that require state tracking and auto-recovery.

2026-03-25107

rdkit-conf

jinzhezenggroup/computational-chemistry-agent-skills

A standardized CLI wrapper for RDKit 3D/2D conformer generation that samples multiple conformers per molecule (ETKDGv3, default 10), optimizes each with a force field (MMFF94s/UFF), keeps the lowest-energy conformer, automatically falls back to 2D layout on total embedding failure with a printed warning, and writes results to SDF or XYZ format. USE WHEN you need to generate 3D (or 2D fallback) molecular geometries from SMILES datasets (.csv/.smi) for downstream tasks such as docking, visualization, or 3D-descriptor computation.

2026-03-24107

rdkit-repr

jinzhezenggroup/computational-chemistry-agent-skills

A standardized CLI wrapper for RDKit molecular featurization workflows that handles physicochemical descriptor computation (outputs .csv) and molecular fingerprint extraction (outputs .npy or .csv), with built-in SMILES validation. USE WHEN you need to compute RDKit molecular descriptors or fingerprints from SMILES datasets (.csv/.smi), or when you want to list all available descriptor names and presets.

2026-03-24107

mace

jinzhezenggroup/computational-chemistry-agent-skills

Configure ASE MACE calculator adapter settings for ASE workflows. Use when ASE workflow tasks require MACE backend setup including model path/version, device/precision, stress availability, and inference controls.

2026-03-24107

Execute qualquer Skill com um clique