API Reference

This section provides the full API reference for the gnrs package, auto-generated from source code docstrings.

Note

• All classes use MPI communicators (mpi4py.MPI.Comm) for parallel execution.

• Crystal structures are represented as ase.Atoms objects with metadata in atoms.info.

• Structure collections are distributed dictionaries (dict[str, Atoms]) split across MPI ranks.

• gnrs.workflow
  • Genarris
• gnrs.core
  • gnrs.core.task
  • gnrs.core.energy
  • gnrs.core.optimizer
  • gnrs.core.descriptor
  • gnrs.core.cluster
  • gnrs.core.selection
  • gnrs.core.molecule
  • gnrs.core.gpu
  • gnrs.core.structure
  • gnrs.core.registry
  • gnrs.core.folders
  • gnrs.core.logging
• gnrs.generation
  • gnrs.generation.generation_task
• gnrs.optimize
  • gnrs.optimize.optimization_task
  • gnrs.optimize.bfgs
  • gnrs.optimize.lbfgs
  • gnrs.optimize.rigid_press
  • gnrs.optimize.symm_rigid_press
• gnrs.energy
  • gnrs.energy.energy_task
  • gnrs.energy.maceoff
  • gnrs.energy.uma
  • gnrs.energy.aimnet
  • gnrs.energy.dftbp
  • gnrs.energy.aims
  • gnrs.energy.vasp
• gnrs.descriptor
  • gnrs.descriptor.descriptor_task
  • gnrs.descriptor.acsf
• gnrs.cluster
  • gnrs.cluster.cluster_task
  • gnrs.cluster.ap
  • gnrs.cluster.kmeans
  • gnrs.cluster.selection.center
  • gnrs.cluster.selection.window
• gnrs.deduplication
  • gnrs.deduplication.deduplication_task
  • gnrs.deduplication.dedup
• gnrs.gnrsutil
  • gnrs.gnrsutil.molecule_bonding
  • gnrs.gnrsutil.volume_estimation
  • gnrs.gnrsutil.core
• gnrs.parallel
  • init_parallel()
  • gnrs.parallel.structs
  • gnrs.parallel.io