ichor
  • Installing ichor
  • Setting up ichor_config.yaml
  • Examples for ichor.core
    • Calculating Features
    • Interfacing ichor files with other Computational Chemistry Python packages
    • Predicting with Gaussian process regression models
    • PointsDirectory - A class used to encapsulate all calculations for many geometries (of a dataset)
    • Rotating Geometries in in an Trajectory-type (xyz/DL_POLY HISTORY)
    • Example for Gaussian Process Regression (GPR)
    • Summing over atomic multipole moments to recover molecular multipole moments
    • Working with ichor files
    • Example of Orca Input File definition
  • Examples for ichor.hpc
  • Examples for ichor.cli
  • Supported File Formats

full documentation of source code

  • ichor.core package
  • ichor.hpc package
  • ichor.cli package
ichor
  • Examples for ichor.core
  • View page source

Examples for ichor.core

  • Calculating Features
  • Interfacing ichor files with other Computational Chemistry Python packages
  • Predicting with Gaussian process regression models
  • PointsDirectory - A class used to encapsulate all calculations for many geometries (of a dataset)
  • Rotating Geometries in in an Trajectory-type (xyz/DL_POLY HISTORY)
  • Example for Gaussian Process Regression (GPR)
  • Summing over atomic multipole moments to recover molecular multipole moments
  • Working with ichor files
  • Example of Orca Input File definition

AB INT implementation

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