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| 1 | +# Interfaces for ABACUS |
| 2 | + |
| 3 | +This directory contains interface modules and utilities that enable seamless |
| 4 | +integration between ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) |
| 5 | +and other scientific software packages. |
| 6 | + |
| 7 | +## Overview |
| 8 | + |
| 9 | +ABACUS is a powerful electronic structure calculation package for ab-initio |
| 10 | +simulations. The interfaces here are designed to: |
| 11 | +- Facilitate data exchange (input/output files, calculation results) between |
| 12 | + ABACUS and external software |
| 13 | +- Enable interoperability for multi-step workflows (e.g., structure |
| 14 | + preprocessing -> ABACUS calculation -> post-analysis) |
| 15 | +- Standardize integration methods to ensure reproducibility and ease of use |
| 16 | + |
| 17 | +## Usage Guidelines |
| 18 | + |
| 19 | +- For each software interface, refer to the dedicated README file in the |
| 20 | + corresponding subdirectory (e.g., ASE_interface/README) for detailed usage |
| 21 | + instructions. |
| 22 | +- All interfaces follow consistent input/output standards to minimize workflow |
| 23 | + disruption. |
| 24 | +- Before using an interface, ensure you have the required dependencies installed |
| 25 | + (listed in each subdirectory's requirements.txt). |
| 26 | + |
| 27 | +## Contributing |
| 28 | + |
| 29 | +Contributions to expand or improve ABACUS interfaces are welcome: |
| 30 | +- Follow the ABACUS coding style and documentation standards |
| 31 | +- Add unit tests for new interface modules |
| 32 | +- Update this README and the supported software table when adding new interfaces |
| 33 | +- Submit pull requests with clear descriptions of the integration functionality |
| 34 | + |
| 35 | +## Contact |
| 36 | + |
| 37 | +For questions or issues related to these interfaces, please contact the ABACUS |
| 38 | +development team at: https://github.com/deepmodeling/abacus-develop/issues |
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