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aiida-aenet

AiiDA plugin to construct machine-learning potentials using aenet

status planning AiiDA ~=1.2

General information

Install pip install https://gitlab.com/lattice737/aiida-aenet
Source code https://gitlab.com/lattice737/aiida-aenet
Documentation No documentation provided by the package author.
Author(s) Nicholas Martinez
Contact nicholasmartinez@my.unt.edu
Python import import aiida_aenet
Latest version 0.1.0

Registry checks

W003: Missing classifier 'Framework :: AiiDA'
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 6 Parsers 4 Data 2 Workflows 4 Other 1

Entry points

Data node types aiida.data

  • aenet.algorithm

    aiida_aenet.data.algorithm:AenetAlgorithm

  • aenet.potential

    aiida_aenet.data.potentials:AenetPotential
CalcJobs and calculation functions aiida.calculations

  • aenet.cur

    aiida_aenet.calculations.cur:CurCalculation

  • aenet.generate

    aiida_aenet.calculations.generate:AenetGenerateCalculation

  • aenet.predict

    aiida_aenet.calculations.predict:AenetPredictCalculation

  • aenet.simulate

    aiida_aenet.calculations.simulate:AenetLammpsMdCalculation

  • aenet.train

    aiida_aenet.calculations.train:AenetTrainCalculation

  • aenet.transform

    aiida_aenet.calculations.transform:TransformCalculation
CalcJob parsers aiida.parsers

  • aenet.generate

    aiida_aenet.parsers.generate:AenetGenerateParser

  • aenet.predict

    aiida_aenet.parsers.predict:AenetPredictParser

  • aenet.simulate

    aiida_aenet.parsers.simulate:AenetLammpsMdParser

  • aenet.train

    aiida_aenet.parsers.train:AenetTrainParser
WorkChains and work functions aiida.workflows

  • aenet.build_reference

    aiida_aenet.workflows.build_reference:BuildReferenceWorkChain

  • aenet.compare_simulations

    aiida_aenet.workflows.compare_simulations:CompareSimulationsWorkChain

  • aenet.make_potential

    aiida_aenet.workflows.make_potential:MakePotentialWorkChain

  • aenet.make_structures

    aiida_aenet.workflows.make_structures:MakeStructuresWorkChain
aenet.potentials aenet.potentials

  • lammps.ann

    aiida_aenet.data.potentials.lammps:ANN