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mohanchenabacus_fixer
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Add interfaces directory (#6978)
* Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations * add interfaces directory in ABACUS * add Candela README --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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interfaces/ASE_interface/README

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This is ASE interface with ABACUS
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This is Candela interface with ABACUS
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This is Hefei-NAMD interface with ABACUS

interfaces/PYATB_interface/README

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This is PYATB interface with ABACUS

interfaces/README

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# Interfaces for ABACUS
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This directory contains interface modules and utilities that enable seamless
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integration between ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)
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and other scientific software packages.
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## Overview
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ABACUS is a powerful electronic structure calculation package for ab-initio
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simulations. The interfaces here are designed to:
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- Facilitate data exchange (input/output files, calculation results) between
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ABACUS and external software
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- Enable interoperability for multi-step workflows (e.g., structure
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preprocessing -> ABACUS calculation -> post-analysis)
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- Standardize integration methods to ensure reproducibility and ease of use
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## Usage Guidelines
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- For each software interface, refer to the dedicated README file in the
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corresponding subdirectory (e.g., ASE_interface/README) for detailed usage
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instructions.
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- All interfaces follow consistent input/output standards to minimize workflow
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disruption.
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- Before using an interface, ensure you have the required dependencies installed
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(listed in each subdirectory's requirements.txt).
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## Contributing
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Contributions to expand or improve ABACUS interfaces are welcome:
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- Follow the ABACUS coding style and documentation standards
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- Add unit tests for new interface modules
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- Update this README and the supported software table when adding new interfaces
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- Submit pull requests with clear descriptions of the integration functionality
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## Contact
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For questions or issues related to these interfaces, please contact the ABACUS
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development team at: https://github.com/deepmodeling/abacus-develop/issues

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