abacus-develop/interfaces/README at develop · deepmodeling/abacus-develop · GitHub

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# Interfaces for ABACUS

This directory contains interface modules and utilities that enable seamless

integration between ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)

and other scientific software packages.

## Overview

ABACUS is a powerful electronic structure calculation package for ab-initio

simulations. The interfaces here are designed to:

- Facilitate data exchange (input/output files, calculation results) between

ABACUS and external software

- Enable interoperability for multi-step workflows (e.g., structure

preprocessing -> ABACUS calculation -> post-analysis)

- Standardize integration methods to ensure reproducibility and ease of use

## Usage Guidelines

- For each software interface, refer to the dedicated README file in the

corresponding subdirectory (e.g., ASE_interface/README) for detailed usage

instructions.

- All interfaces follow consistent input/output standards to minimize workflow

disruption.

- Before using an interface, ensure you have the required dependencies installed

(listed in each subdirectory's requirements.txt).

## Contributing

Contributions to expand or improve ABACUS interfaces are welcome:

- Follow the ABACUS coding style and documentation standards

- Add unit tests for new interface modules

- Update this README and the supported software table when adding new interfaces

- Submit pull requests with clear descriptions of the integration functionality

## Contact

For questions or issues related to these interfaces, please contact the ABACUS

development team at: https://github.com/deepmodeling/abacus-develop/issues

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