Feature: Pythonization of Two-Center Integral Module #3207
Description
Background
We propose the pythonization of the Two-Center Integral (TCI) module as a start point for pythonization of ABACUS, which can improve its accessibility, extend the developer ecosystem, and leverage the benefits of Python as a high-level programming language.
Describe the solution you'd like
- Expose the C++ functionality of the TCI module to Python by creating Python bindings using PyBind11.
- Build and package the Pythonized TCI module using scikit-build-core, which provides a seamless integration between C++ and Python build systems.
Task list only for developers
- Notice possible changes of behavior
- Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- Review and understand the proposed feature and its importance.
- Research on the existing solutions and relevant research articles/resources.
- Discuss with the team to evaluate the feasibility of implementing the feature.
- Create a design document outlining the proposed solution and implementation details.
- Get feedback from the team on the design document.
- Develop the feature following the agreed design.
- Write unit tests and integration tests for the feature.
- Update the documentation to include the new feature.
- Perform code review and address any issues.
- Merge the feature into the main branch.
- Monitor for any issues or bugs reported by users after the feature is released.
- Address any issues or bugs reported by users and continuously improve the feature.