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Release v0.3.0

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@scal444 scal444 released this 11 Dec 20:53
v0.3.0
2adff1f

0.3.0 - 2025-12-12

Summary

nvMolKit 0.3.0 adds Butina clustering support, improved performance to MMFF relaxation and conformer generation, and increased compatibility with libraries and compilers.

Contributors

Features

  • Butina clustering API enabled, using distance matrix input. On an H200 GPU, speedups of 400-1000x can be achieved on datasets up to 60k molecules
  • Improvements to BFGS minimizer. Up to 5x speedup compared to nvMolKit v0.2 on batches of small molecules (<20 atoms), with ~10-20% speedup in the general case. Applies to both MMFF relaxation and conformer generation.
  • Conda-forge releases now support RDKit versions 2024.9.6 to 2025.9.3

Bug Fixes

  • Fixed a bug where synchronizations on the wrong stream could lead to data races in tests (Issue #28)
  • Fixed several areas where a memcpy could go out of scope before completing (Issue #28, Issue #29)
  • Fixed a bug where ETKDG would exit early with small CPU counts due to an incorrect identification of resource mis-configuration (Issue #31)

Miscellaneous

  • (C++) Added support for CUB/CCCL > v2.8
  • (C++) Added support for externally specified CCCL
  • (C++) Added support for CUDA 13.0

Contributors

evasnow1992, scal444, and stslxg-nv
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