diff --git a/interfaces/ASE_interface/README b/interfaces/ASE_interface/README new file mode 100644 index 0000000000..61bd174906 --- /dev/null +++ b/interfaces/ASE_interface/README @@ -0,0 +1 @@ +This is ASE interface with ABACUS diff --git a/interfaces/Candela_interface/README b/interfaces/Candela_interface/README new file mode 100644 index 0000000000..e379acbaf9 --- /dev/null +++ b/interfaces/Candela_interface/README @@ -0,0 +1 @@ +This is Candela interface with ABACUS diff --git a/interfaces/HefeiNAMD_interface/README b/interfaces/HefeiNAMD_interface/README new file mode 100644 index 0000000000..8d24a2db39 --- /dev/null +++ b/interfaces/HefeiNAMD_interface/README @@ -0,0 +1 @@ +This is Hefei-NAMD interface with ABACUS diff --git a/interfaces/PYATB_interface/README b/interfaces/PYATB_interface/README new file mode 100644 index 0000000000..d84e92a087 --- /dev/null +++ b/interfaces/PYATB_interface/README @@ -0,0 +1 @@ +This is PYATB interface with ABACUS diff --git a/interfaces/README b/interfaces/README new file mode 100644 index 0000000000..4776efad34 --- /dev/null +++ b/interfaces/README @@ -0,0 +1,38 @@ +# 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