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.

Front ends and simulation interfaces

The Python and Lua front ends, the LAMMPS compute and the PLUMED module install as in Reproduce, which also pins the release of the d-SEAMS 2.0 paper.