skills.rest
pxlxingliang
pxlxingliangCOMMUNITY
Explore all skills by this author →
GitHub

abacustest-prepare-inputs

Generate ABACUS input directories from CIF/POSCAR/STRU structure files.

27|6|Updated Jan 18, 2023
Search Tags:#abacus#high throughput#pseudopotentials#input generation#orbital library#DFT+U#structure conversion
One-click install
npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-prepare-inputs
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: abacustest-prepare-inputs
Source: https://github.com/pxlxingliang/abacus-test/tree/main/skills/abacustest-prepare-inputs
Command: npx skills add https://github.com/pxlxingliang/abacus-test --skill abacustest-prepare-inputs

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

abacustest-prepare-inputs helps you turn one or many structure files into ready-to-run ABACUS calculation folders while handling the tedious setup of pseudopotentials and orbitals.

Core Features & Use Cases

  • Download recommended PP/orb libraries (APNS-v1): supports obtaining ABACUS-recommended .upf pseudopotentials and .orb orbitals after explicit user confirmation.
  • Generate ABACUS input directories from structures: converts CIF/POSCAR/STRU (and dpdata-supported formats) into ABACUS-ready INPUT/STRU/KPT sets with sensible defaults.
  • Configure calculation flavors with recommended parameters: supports SCF, relax, cell-relax, MD, and band setups plus common spin/magnetism and DFT+U toggles.
  • Typical use case: you have a batch of materials structures and want consistent ABACUS inputs for high-throughput workflows without manually editing INPUT, KPT, and element-to-PP/orb mappings.

Quick Start

Run abacustest model inputs on your CIF/POSCAR files with the desired calculation type and ensure PP/orb paths are available via command-line flags or environment variables.

Frequently Asked Questions about abacustest-prepare-inputs

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I generate ABACUS input files from CIF or POSCAR structures for high-throughput DFT calculations?▼

You can generate ABACUS input files by converting CIF, POSCAR, or STRU structures into ready-to-run directories containing INPUT, STRU, and KPT files with sensible defaults for high-throughput DFT workflows.

What is the best way to set up ABACUS pseudopotential and orbital libraries for batch calculations?▼

Setting up ABACUS pseudopotential and orbital libraries involves downloading recommended APNS-v1 .upf and .orb files, then linking them into per-structure calculation folders to automate batch input preparation.

Can I configure spin magnetism and DFT+U parameters when preparing ABACUS inputs?▼

Yes, you can configure spin and magnetism alongside DFT+U toggles when generating ABACUS input directories to customize SCF, relax, cell-relax, MD, and band calculation setups.

Does ABACUS input preparation support structure conversion from multiple file formats?▼

ABACUS input preparation supports structure conversion from CIF, POSCAR, STRU, and other dpdata-supported formats to create ABACUS-ready input sets for various calculation types.

Do I need to manually download pseudopotentials before generating ABACUS inputs?▼

You need ABACUS pseudopotential and orbital files available via command-line flags or environment variables, though the tool can download recommended APNS-v1 libraries after explicit user confirmation.

Related Skills

Explore More Software Engineering Skills→
pxlxingliangpxlxingliang
27

abacustest-stru-class

Read and write ABACUS STRU files using AbacusSTRU and AbacusATOM classes.

Community
Advanced
pxlxingliangpxlxingliang
27

abacus-kpt

Generate and validate ABACUS KPT files for Monkhorst-Pack grids, explicit k-point lists, and line paths.

Community
Intermediate
pxlxingliangpxlxingliang
27

abacustest-prepare

Generate ABACUS input batches from templates with parameter mixing and structure perturbations.

Community
Advanced
pxlxingliangpxlxingliang
27

abacustest-abacus2VaspQeCp2k

Convert ABACUS STRU and INPUT files to VASP, QE, or CP2K formats.

Community
Intermediate