[pull] develop from lammps:develop#122
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pull[bot] merged 55 commits intocomphy-lab:developfrom Mar 30, 2026
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this adds a new bit flag ENERGY_ONLY to the eflag variable and adds code to force computing styles to convert this into an eflag_only variable that is zero or non-zero based on eflag
for fixes and computes calling force styles' compute() method and only use the global energy add ENERGY_ONLY bit to eflag.
…is set also improve comments
Fixing error of model living on the CPU side rather than GPU side, which triggered RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cpu and cuda:0! (when checking argument for argument mat1 in method wrapper_CUDA_addmm)
Add supernormal() helper to compute correct surface normals for superellipsoids using the gradient of the implicit surface function: ((|x/a|^e + |y/b|^e)^(n/e) + |z/c|^n)^(1/n) = 1 Previously the draw method used ellipsoid normals (gradient of x^2/a^2 + y^2/b^2 + z^2/c^2) even when blockiness parameters were provided for superellipsoids. The new supernormal() function correctly computes the gradient components with the proper exponents. Also refactored the draw loop to eliminate duplicated vertex scaling and rotation/translation code between the dotri and doframe blocks. Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com> Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/fcc6704a-49d1-43b7-94a8-40160dfe181d
…diameter not negative
this is achieved by rotating the triangulated sphere topology so that the three principal axes pass through the center or near the center of a triangle. This makes the approximations look less "pointy" especially for ellipsoids with prolate shapes
Create dihedral_nharmonic_kokkos.h and .cpp in src/KOKKOS/ following the pattern from dihedral_multi_harmonic_kokkos and dihedral_fourier_kokkos. Uses 2D Kokkos views for variable-length coefficient arrays and 1D int views for per-type term counts. Update documentation to list the new nharmonic/kk accelerated variant. Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/5d795956-0b37-4808-837f-9a840867ed96 Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com>
Add ENERGY_ONLY bit to eflag parameter for force computation
Add KOKKOS version of dihedral style nharmonic
Allow KOKKOS computes to pack/unpack forward comm buffers on device
Fix mliap/pytorch.py and move model to the GPU device
Collected small fixes and updates
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