Release Notes

Mdapy 1.0.0 (January 3, 2026)

🚀 Summary

This is a milestone update for mdapy, featuring a near-complete rewrite of the core architecture. A primary driver for this transition was the limitations of our previous JIT dependency, Taichi; its development pace constrained our support for newer Python versions.

To ensure long-term sustainability, we have reconstructed mdapy by migrating computationally intensive kernels to C++ using the modern nanobind wrapper. As a result, mdapy now depends solely on NumPy and Polars, making it exceptionally lightweight and compatible with all modern Python environments.

Key changes include:

  • Engine Shift: With the removal of Taichi, mdapy now focuses on high-performance CPU computation.

  • GUI & Tools: Experimental Polyscope support has been removed to focus on core stability. However, a lightweight Jupyter-based GUI remains available as an optional dependency.

  • Modern Build System: We have transitioned from setup.py to pyproject.toml.

  • Reliability: Extensive test suites have been added to ensure the correctness of all algorithms.

This is a brand-new foundation for the project, and we strongly recommend all users to upgrade.

🏆 New features

  • qNEP Integration: Support for evaluating energy, force, virial, charge, and BEC properties.

  • Structural Analysis: Added Static Structure Factors and the Wigner-Seitz method for point defect detection.

  • Mechanical Properties: Support for calculating elastic constants.

  • I/O Enhancements: Added XYZ trajectory loading and introduced the MP file format (Parquet-based), providing high-speed I/O and efficient storage.

  • Minimization: Improved FIRE2 method for energy minimization with cell optimization.

  • GPUMD Ecosystem: A series of new features compatible with the GPUMD economy.

🛠️ Other improvements

  • Compatibility: Full support for Python >= 3.9.

  • Reliability: Significantly expanded test case coverage.

  • Efficiency: Optimized import overhead; import mdapy is now significantly faster.

⚠️ Limitations

  • Documentation: The documentation is currently being updated and is not yet complete. We are actively working on this and welcome any community contributions or feedback.