AiiDA plugin package "aiida-aenet"
General information
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
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) 1aenet.potentials
lammps.ann
class aiida_aenet.data.potentials.lammps:ANN
CalcJobs and calculation functions (aiida.calculations)
aenet.cur
class aiida_aenet.calculations.cur:CurCalculationaenet.generate
class aiida_aenet.calculations.generate:AenetGenerateCalculationaenet.predict
class aiida_aenet.calculations.predict:AenetPredictCalculationaenet.simulate
class aiida_aenet.calculations.simulate:AenetLammpsMdCalculationaenet.train
class aiida_aenet.calculations.train:AenetTrainCalculationaenet.transform
class aiida_aenet.calculations.transform:TransformCalculation
Data node types (aiida.data)
aenet.algorithm
class aiida_aenet.data.algorithm:AenetAlgorithmaenet.potential
class aiida_aenet.data.potentials:AenetPotential
CalcJob parsers (aiida.parsers)
aenet.generate
class aiida_aenet.parsers.generate:AenetGenerateParseraenet.predict
class aiida_aenet.parsers.predict:AenetPredictParseraenet.simulate
class aiida_aenet.parsers.simulate:AenetLammpsMdParseraenet.train
class aiida_aenet.parsers.train:AenetTrainParser
WorkChains and work functions (aiida.workflows)
aenet.build_reference
class aiida_aenet.workflows.build_reference:BuildReferenceWorkChainaenet.compare_simulations
class aiida_aenet.workflows.compare_simulations:CompareSimulationsWorkChainaenet.make_potential
class aiida_aenet.workflows.make_potential:MakePotentialWorkChainaenet.make_structures
class aiida_aenet.workflows.make_structures:MakeStructuresWorkChain