Install the engine

Get a seams binary and libyodaLib. This repository does not install Python or Lua.

pixi

pixi run setup
pixi run build
./bbdir/seams --help
./bbdir/seams --features

The default pixi lock includes Highway and chemfiles. Optional pixi environments: ira, sphericart, nauty, mpi, docs, formalanalysis, repro.

Nix flake

nix build
./result/bin/seams --help
nix develop
nix run . -- read input/traj/exampleTraj.lammpstrj

The flake links Eigen, BLAS/LAPACK, Catch2, and Highway from nixpkgs. Wrap-git backends (vesin, readcon-core, linkcell) and chemfiles stay off unless the package is already in the closure. IRA, sphericart, nauty, and MPI stay off. vesin is cutoff; linkcell is k-NN. Binary cache: cachix use dseams.

The flake on/off table lives on Nix.

OpenMP target offload

The host-only pixi and flake builds leave with_openmp_offload off. The NVIDIA GPU path, including the Elja A100 module set and the Meson line, is OpenMP target offload.

Verify

seams --help
seams --version
seams --features

-Dwith_python=true and -Dwith_lua=enabled are Meson errors that name PydSEAMSlib and yodaStruct.