ALF

Getting Started

  • What Is ALF
  • Installation
  • Quickstart

User Guide

  • Configuration
  • Builders
  • Samplers
  • ML Interfaces
  • QM Interfaces

Examples

  • Simple Water Example
  • Molten Salt Example
  • Reactive Sampling Example

API Documentation

  • alframework
    • alframework package
      • Subpackages
        • alframework.builders package
        • alframework.ml_interfaces package
        • alframework.parsl_resource_configs package
        • alframework.qm_interfaces package
          • Submodules
            • alframework.qm_interfaces.ase_calculator_interface module
            • alframework.qm_interfaces.orca5_interface module
            • alframework.qm_interfaces.vaspase_interface module
        • alframework.samplers package
        • alframework.tools package
  • License
ALF
  • alframework
  • alframework package
  • alframework.qm_interfaces package
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alframework.qm_interfaces package

Submodules

  • alframework.qm_interfaces.ase_calculator_interface module
  • alframework.qm_interfaces.orca5_interface module
    • orcaGenerator
      • orcaGenerator.check_normal_termination()
      • orcaGenerator.parse_output()
      • orcaGenerator.single_point()
      • orcaGenerator.write_orca_input()
  • alframework.qm_interfaces.vaspase_interface module
    • SCFConvergenceFailure
    • VASPGenerator
      • VASPGenerator.get_magmom()
      • VASPGenerator.single_point()
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