pySIPFENN API

Subpackages

• pySIPFENN Core
  • pySIPFENN
    • Calculator
      • Calculator.models
      • Calculator.loadedModels
      • Calculator.descriptorData
      • Calculator.predictions
      • Calculator.predictedProperties
      • Calculator.inputFiles
      • Calculator.appendPrototypeLibrary()
      • Calculator.calculate_KS2022()
      • Calculator.calculate_KS2022_dilute()
      • Calculator.calculate_KS2022_randomSolutions()
      • Calculator.calculate_Ward2017()
      • Calculator.destroy()
      • Calculator.downloadModels()
      • Calculator.findCompatibleModels()
      • Calculator.get_resultDicts()
      • Calculator.get_resultDictsWithNames()
      • Calculator.loadModelCustom()
      • Calculator.loadModels()
      • Calculator.makePredictions()
      • Calculator.parsePrototypeLibrary()
      • Calculator.runFromDirectory()
      • Calculator.runFromDirectory_dilute()
      • Calculator.runModels()
      • Calculator.runModels_dilute()
      • Calculator.runModels_randomSolutions()
      • Calculator.updateModelAvailability()
      • Calculator.writeDescriptorsToCSV()
      • Calculator.writeDescriptorsToNPY()
      • Calculator.writeResultsToCSV()
    • overwritePrototypeLibrary()
    • string2prototype()
    • ward2ks2022()
    • wrapper_KS2022_dilute_generate_descriptor()
    • wrapper_KS2022_randomSolutions_generate_descriptor()
  • modelAdjusters
    • LocalAdjuster
      • LocalAdjuster.calculator
      • LocalAdjuster.model
      • LocalAdjuster.adjustedModel
      • LocalAdjuster.descriptorData
      • LocalAdjuster.targetData
      • LocalAdjuster.adjust()
      • LocalAdjuster.highlightCompositions()
      • LocalAdjuster.highlightPoints()
      • LocalAdjuster.matrixHyperParameterSearch()
      • LocalAdjuster.plotAdjusted()
      • LocalAdjuster.plotStarting()
    • OPTIMADEAdjuster
      • OPTIMADEAdjuster.reference
      • OPTIMADEAdjuster.fetchAndFeturize()
  • modelExporters
    • CoreMLExporter
      • CoreMLExporter.calculator
      • CoreMLExporter.export()
      • CoreMLExporter.exportAll()
    • ONNXExporter
      • ONNXExporter.calculator
      • ONNXExporter.simplifiedDict
      • ONNXExporter.fp16Dict
      • ONNXExporter.export()
      • ONNXExporter.exportAll()
      • ONNXExporter.simplify()
      • ONNXExporter.simplifyAll()
      • ONNXExporter.toFP16()
      • ONNXExporter.toFP16All()
    • TorchExporter
      • TorchExporter.calculator
      • TorchExporter.export()
      • TorchExporter.exportAll()
• Featurizers
  • descriptorDefinitions.KS2022
    • LocalAttributeGenerator
      • LocalAttributeGenerator.generate_local_attributes()
    • cite()
    • generate_descriptor()
    • generate_voronoi_attributes()
    • get_equivalentSitesMultiplicities()
    • local_env_function()
    • most_common()
    • onlyStructural()
    • profile()
    • profileParallel()
  • descriptorDefinitions.KS2022_dilute
    • LocalAttributeGenerator
      • LocalAttributeGenerator.generate_local_attributes()
      • LocalAttributeGenerator.generate_local_attributes_diluteSite()
    • cite()
    • findDilute()
    • generate_descriptor()
    • generate_voronoi_attributes()
    • local_env_function()
    • most_common()
    • onlyStructural()
    • profile()
    • profileParallel()
  • descriptorDefinitions.KS2022_randomSolutions
    • LocalAttributeGenerator
      • LocalAttributeGenerator.generate_local_attributes()
    • cite()
    • generate_descriptor()
    • generate_voronoi_attributes()
    • local_env_function()
    • most_common()
    • onlyStructural()
    • profile()
  • descriptorDefinitions.Ward2017
    • LocalAttributeGenerator
      • LocalAttributeGenerator.generate_local_attributes()
    • cite()
    • generate_WC_attributes()
    • generate_descriptor()
    • generate_voronoi_attributes()
    • local_env_function()
    • magpie_mode()
    • profile()
    • profileParallel()
• pySIPFENN Models
  • Module Contents
• pySIPFENN Tests
  • Core pySIPFENN Functionalities
    • TestCore
      • TestCore.detectModels()
      • TestCore.setUp()
      • TestCore.testDestroy()
      • TestCore.testDownloadAndLoadModels()
      • TestCore.testFromPOSCAR_KS2022()
      • TestCore.testFromPOSCAR_Ward2017()
      • TestCore.testFromPrototypes_KS2022_randomSolution()
      • TestCore.testFromStructure_KS2022_dilute()
      • TestCore.testInit()
      • TestCore.test_CalculatorPrint()
      • TestCore.test_RunModels_Errors()
      • TestCore.test_WriteDescriptorDataToCSV()
      • TestCore.test_WriteDescriptorDataToNPY()
      • TestCore.test_descriptorCalculate_KS2022_dilute_parallel()
      • TestCore.test_descriptorCalculate_KS2022_dilute_serial()
      • TestCore.test_descriptorCalculate_KS2022_parallel()
      • TestCore.test_descriptorCalculate_KS2022_serial()
      • TestCore.test_descriptorCalculate_Ward2017_parallel()
      • TestCore.test_descriptorCalculate_Ward2017_serial()
      • TestCore.test_util_Ward2017toKS2022()
    • TestCoreRSS
      • TestCoreRSS.setUp()
      • TestCoreRSS.test_descriptorCalculate_KS2022_randomSolution_parallel_multiple()
      • TestCoreRSS.test_descriptorCalculate_KS2022_randomSolution_parallel_pair()
      • TestCoreRSS.test_descriptorCalculate_KS2022_randomSolution_serial_multiple()
      • TestCoreRSS.test_descriptorCalculate_KS2022_randomSolution_serial_pair()
  • KS2022 Featurization Correctness
    • TestKS2022
      • TestKS2022.setUp()
      • TestKS2022.test_cite()
      • TestKS2022.test_resutls()
    • TestKS2022Profiling
      • TestKS2022Profiling.test_parallel()
      • TestKS2022Profiling.test_serial()
  • KS2022 Dilute-Optimized Featurization Correctness
    • TestKS2022
      • TestKS2022.setUp()
      • TestKS2022.test_cite()
      • TestKS2022.test_resutls_assumePure()
      • TestKS2022.test_resutls_explicitBase()
    • TestKS2022_diluteProfiling
      • TestKS2022_diluteProfiling.test_parallel()
      • TestKS2022_diluteProfiling.test_serial()
  • KS2022 Random Solution Featurization Correctness
  • Ward2017 Featurization Correctness
    • TestWard2017
      • TestWard2017.setUp()
      • TestWard2017.test_cite()
      • TestWard2017.test_resutls()
    • TestWard2017Profiling
      • TestWard2017Profiling.test_parallel()
      • TestWard2017Profiling.test_serial()
  • Auto Runtime of All ONNX Models with Ward2017
    • TestAllCompatibleONNX_Ward2017
      • TestAllCompatibleONNX_Ward2017.test_runtime()
  • Accuracy of NN9 20 24 Predictions Against Reference
    • TestKrajewski2020ModelsFromONNX
      • TestKrajewski2020ModelsFromONNX.test_resutls()
  • Model Exporters Runtime
    • TestExporters
      • TestExporters.setUp()
      • TestExporters.testCoreMLExport()
      • TestExporters.testExceptions1()
      • TestExporters.testExceptions2()
      • TestExporters.testInit()
      • TestExporters.testModelsLoaded()
      • TestExporters.testONNXExport()
      • TestExporters.testONNXFP16()
      • TestExporters.testONNXSimplify()
      • TestExporters.testTorchExport()
  • Defining Custom Models
    • TestCustomModel
      • TestCustomModel.setUp()
      • TestCustomModel.tearDown()
      • TestCustomModel.testCalculation()
  • Automatic Model Tuning with OPTIMADE API
    • TestModelAdjusters
      • TestModelAdjusters.pytestmark
      • TestModelAdjusters.setUp()
      • TestModelAdjusters.testDataLoading()
      • TestModelAdjusters.testEndpointOverride()
      • TestModelAdjusters.testFullRoutine()
      • TestModelAdjusters.testInit()
      • TestModelAdjusters.testPlotExceptions()