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AiiDA plugin package "aiida-aenet"

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General information

Current state:

Short description: AiiDA plugin to construct machine-learning potentials using aenet

How to install: pip install aiida-aenet

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): Nicholas Martinez

Contact: nicholasmartinez@my.unt.edu

How to use from python: import aiida_aenet

Most recent version: 0.1.0

Compatibility:

Plugins provided by the package

Calculations 6 Parsers 4 Data 2 Workflows 4 Other (Aenet potentials) 1

aenet.potentials

  • lammps.ann
    class aiida_aenet.data.potentials.lammps:ANN

CalcJobs and calculation functions (aiida.calculations)

  • aenet.cur
    class aiida_aenet.calculations.cur:CurCalculation
  • aenet.generate
    class aiida_aenet.calculations.generate:AenetGenerateCalculation
  • aenet.predict
    class aiida_aenet.calculations.predict:AenetPredictCalculation
  • aenet.simulate
    class aiida_aenet.calculations.simulate:AenetLammpsMdCalculation
  • aenet.train
    class aiida_aenet.calculations.train:AenetTrainCalculation
  • aenet.transform
    class aiida_aenet.calculations.transform:TransformCalculation

Data node types (aiida.data)

  • aenet.algorithm
    class aiida_aenet.data.algorithm:AenetAlgorithm
  • aenet.potential
    class aiida_aenet.data.potentials:AenetPotential

CalcJob parsers (aiida.parsers)

  • aenet.generate
    class aiida_aenet.parsers.generate:AenetGenerateParser
  • aenet.predict
    class aiida_aenet.parsers.predict:AenetPredictParser
  • aenet.simulate
    class aiida_aenet.parsers.simulate:AenetLammpsMdParser
  • aenet.train
    class aiida_aenet.parsers.train:AenetTrainParser

WorkChains and work functions (aiida.workflows)

  • aenet.build_reference
    class aiida_aenet.workflows.build_reference:BuildReferenceWorkChain
  • aenet.compare_simulations
    class aiida_aenet.workflows.compare_simulations:CompareSimulationsWorkChain
  • aenet.make_potential
    class aiida_aenet.workflows.make_potential:MakePotentialWorkChain
  • aenet.make_structures
    class aiida_aenet.workflows.make_structures:MakeStructuresWorkChain