Linking between Libcint and Gbasis
Easy Install and Expanded Integrals
Created on 18th January 2026
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Linking between Libcint and Gbasis
Easy Install and Expanded Integrals
The problem Linking between Libcint and Gbasis solves
This project allows researchers, students, and developers in computational chemistry to use GBasis with its full high-performance Libcint backend without manual compilation or complex system setup. By enabling a simple pip install workflow across operating systems, it removes a major barrier to running basis function and integral calculations in Python environments.
With broader access to Libcint’s supported integrals through an improved API, users can perform advanced quantum chemistry computations more easily and reliably. Automated builds, thorough testing, and clear documentation reduce setup time, improve reproducibility, and let users focus on research and development instead of build and installation issues.
Challenges I ran into
- Different compilers and system dependencies have made it difficult to compile Libcint consistently across Windows, Linux, and macOS. Some builds succeed locally but fail in CI environments, particularly on Windows, making cross-platform automation non-trivial.
- Bundling a C/C++ backend with a Python package would cause complexity in generation and runtime linking.
- Debugging C++ build failures in GitHub Actions will be time consuming, especially when errors appear only in OS or Python version combinations.
- Designing a clean API while maintaining backward compatibility and numerical correctness will also require careful consideration.
Tracks Applied (1)