Current state:

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

How to install: pip install https://gitlab.com/lattice737/aiida-aenet

Source code: Go to the source code repository

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