FAIRmat-NFDI / nomad-parser-plugins-simulation / 30610548682

76%

develop: 77%

Build Type

Pull #147

github

Committed by Bernadette-Mohr

Commit Message

feat: topology and PBC populate frame 0 only in LAMMPS model_system

Lattice vectors, PBC, labels (particle_states), n_particles, and
bond_list are written only to the first trajectory frame's ModelSystem.
Positions and velocities remain per-frame. Updated tests to assert
topology fields are None on non-zero frames and to use frame-0 values
for lattice vector and PBC checks.

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>

Pull Request Pull Request #147: Lammps parser model method

Coverage Stats

138 of 163 new or added lines in 8 files covered. (84.66%)

20 existing lines in 1 file now uncovered.

10279 of 13534 relevant lines covered (75.95%)

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