NVIDIA/nvalchemi-toolkit-ops v0.2.0

v0.2.0 release

Repository: NVIDIA/nvalchemi-toolkit-ops

Tag: v0.2.0

Published: 2025-12-19T16:31:56Z

Prerelease: no

Release notes:

Release v0.2.0 - 2025-12-19

Added

• Methods/kernels for computing electrostatic interactions
• Includes direct Coulomb, Ewald, and particle mesh Ewald methods.
• Some supporting math routines including spherical harmonics, spline evaluation, and Gaussian basis.
• New scripts in the examples/electrostatics folder that demonstrate the new electrostatics interface.

Changed

• Default behavior for estimate_max_neighbors is now more sensible
• The default atomic_density value is changed from 0.5 to 0.35, which should provide better estimates of the maximum number of neighbors for most systems.
• The rounding value has now been changed from the nearest power of 2 to the nearest multiple of 16, which means the padding in neighbor matrices will be significantly lower and more realistic, as the prior behavior tended to significantly overpredict the maximum neighbor count.

Fixed

• Issue #2 and #3 duplicate neighbors appearing in cell and batched cell lists.