Lammps workflow#190
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…_coeff for metal-metal, Ne-Ne, H-M and H-Ne interaction in WaterPotential node (values taken from IonPotential node). Added node for FixAtoms, where Atom species, z-coordiate or atom indexes can be defined.
…ng HEA structures
* Edit gitignore, add pipeline and env for testing, add sample test * Fix CI workflow paths and smoke-test checks * Update CI pipeline to run tests and checks on all files * Configure Ruff, Black, and Mypy without pyproject * Format black * Fix CI paths for branch checks and tests * Match executorlib CI behavior * Restore assyst import cleanup * Format black * Use DEPENDABOT_WORKFLOW_TOKEN instead of GITHUB_TOKEN * Temporarily remove ruff * Add back ruff check * Update pipeline.yml * Update pipeline.yml Temporarily disable ruff, mypy and project install * Set python version to 3.12 and update smoke test to use unittest * Format black --------- Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-by: pyiron-runner <pyiron@mpie.de>
Edit default password type hint
…mestep is not being recorded as the value from the dataclass, presently the CreateLammpsInput node seems to use the default timestep.
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prabhath-c
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Jun 24, 2026
prabhath-c
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Jun 24, 2026
Refactor RunLammpsCalculation to support threading and optional executor. Added input port for the executor and modified input port 'cores' to 'threads_per_core' in accordance with the keys in executorlib.
… static calculations. Merge multiple parsers into one
…files - Add coverage configuration in .coveragerc - Update pipeline.yml to include coverage reporting - Create integration and unit test directories with initial test files for LAMMPS functionality
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