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  • Examples
  • Contributing Guidelines
  • API Reference
  • Changes
  • Issues
  • GitHub

Section Navigation

  • Structure generators
    • Monte-Carlo sample generators
  • Species decorators
    • Generic decorators
    • Charge decorators
  • Miscellaneous utility functions
    • Convex hull
    • Duplicacy check
    • Occupancy
    • Data query
    • Structure selection
    • Sparse-lm estimator handling
    • Supercell matrix
    • TaskDoc handling
  • WFacer main functionalities
    • Cluster expansion convergence check
    • Structure enumeration
    • Cluster expansion fitting
    • Cluster expansion jobs (Atomate2)
    • Cluster expansion workflow maker (Atomate2)
    • Preprocess options and inputs
    • The CeOutputsDocument schema
    • CeDataWrangler (WFacer)
  • API Reference
  • Miscellaneou...

Miscellaneous utility functions#

This module contains utility functions to handle the convex hull, the occupancy strings, the calculation data, the structure selection process and the spase-lm estimators, etc.

  • Convex hull
  • Duplicacy check
  • Occupancy
  • Data query
  • Structure selection
  • Sparse-lm estimator handling
  • Supercell matrix
  • TaskDoc handling

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Charge decorators

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Convex hull

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