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LAMMPS non-unique molecule ID hotfix (#1000)
* Salted hash in _write_atoms() with molecule ID to guarantee unique IDs for Molecules with identical chemical tables * Wrote unit test to check unique molecule IDs in Interchange.to_lammps() output * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Apply suggestions from code review Incorporated suggestions for unique mol ID unit test improvements Co-authored-by: Matt Thompson <[email protected]> * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Removed unnecessary typing imports * Consolidated pilot_mol init and conformer generation using MoleculeWithConformer * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Updated sidelen default, added assertion to enforce test for multiple Molecules * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Wrapped mol ID + CTAB hash with hash() to produce more literal value for molecule_hash * Re-implemented LAMMPS file molecule ID extraction with in-Python lammps interface * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Added pytest parametrization of auxiliary args in test_unique_lammps_mol_ids() * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * MAINT: Streamline, skip generating positions * FIX: Use benzene, not fulvene --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Matt Thompson <[email protected]>
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