LODE crate
minimage
Minimum-image convention on a general parallelepiped. Rust core, C ABI waist, C++ and Python on the other side.
What it is
linkcell walks k-nearest neighbours. vesin builds cutoff pair lists. Both need the same wrap: fold through H, pick one image, never the self image. This crate is that wrap.
Cell holds the 3x3 lattice and a dump-cell origin. Constructors
accept LAMMPS bounds plus xy, xz, yz tilts, a CON lattice or
length-angle box, an ASE-style 3x3 cell, and a vesin box.
Diataxis
- Tutorial
- a wrapped pair (0.64 on a 10-wide box, 0.25 on the sheared LAMMPS dump).
- How-to
- embed from C, C++, Python; pkg-config.
- Explanation
- MIC and H, dump bounds, vesin reduction.
- Reference
mi_*C API.
Install
cargo add minimage pip install minimage
C and C++ take the staticlib plus include/minimage.h or
include/minimage.hpp. Meson exposes minimage_dep. CMake exposes
minimage::minimage.