Index

A

adjust() (LocalAdjuster method)

adjustedModel (LocalAdjuster attribute) appendPrototypeLibrary() (Calculator method)

C

calculate_KS2022() (Calculator method) calculate_KS2022_dilute() (Calculator method) calculate_KS2022_randomSolutions() (Calculator method) calculate_Ward2017() (Calculator method) Calculator (class in pysipfenn) calculator (CoreMLExporter attribute) (LocalAdjuster attribute) (ONNXExporter attribute) (TorchExporter attribute)

cite() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (in module pysipfenn.descriptorDefinitions.Ward2017) CoreMLExporter (class in pysipfenn.core.modelExporters)

D

descriptorData (Calculator attribute) (LocalAdjuster attribute)

destroy() (Calculator method) detectModels() (TestCore method) downloadModels() (Calculator method)

E

export() (CoreMLExporter method) (ONNXExporter method) (TorchExporter method)

exportAll() (CoreMLExporter method) (ONNXExporter method) (TorchExporter method)

F

fetchAndFeturize() (OPTIMADEAdjuster method) findCompatibleModels() (Calculator method)

findDilute() (in module pysipfenn.descriptorDefinitions.KS2022_dilute) fp16Dict (ONNXExporter attribute)

G

generate_descriptor() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (in module pysipfenn.descriptorDefinitions.Ward2017) generate_local_attributes() (LocalAttributeGenerator method), [1], [2], [3] generate_local_attributes_diluteSite() (LocalAttributeGenerator method) generate_voronoi_attributes() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (in module pysipfenn.descriptorDefinitions.Ward2017)

generate_WC_attributes() (in module pysipfenn.descriptorDefinitions.Ward2017) get_equivalentSitesMultiplicities() (in module pysipfenn.descriptorDefinitions.KS2022) get_resultDicts() (Calculator method) get_resultDictsWithNames() (Calculator method)

H

highlightCompositions() (LocalAdjuster method)

highlightPoints() (LocalAdjuster method)

I

inputFiles (Calculator attribute)

L

loadedModels (Calculator attribute) loadModelCustom() (Calculator method) loadModels() (Calculator method) local_env_function() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (in module pysipfenn.descriptorDefinitions.Ward2017)

LocalAdjuster (class in pysipfenn.core.modelAdjusters) LocalAttributeGenerator (class in pysipfenn.descriptorDefinitions.KS2022) (class in pysipfenn.descriptorDefinitions.KS2022_dilute) (class in pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (class in pysipfenn.descriptorDefinitions.Ward2017)

M

magpie_mode() (in module pysipfenn.descriptorDefinitions.Ward2017) makePredictions() (Calculator method) matrixHyperParameterSearch() (LocalAdjuster method) model (LocalAdjuster attribute) models (Calculator attribute) module pysipfenn pysipfenn.core.modelAdjusters pysipfenn.core.modelExporters pysipfenn.descriptorDefinitions.KS2022 pysipfenn.descriptorDefinitions.KS2022_dilute pysipfenn.descriptorDefinitions.KS2022_randomSolutions pysipfenn.descriptorDefinitions.Ward2017 pysipfenn.modelsSIPFENN pysipfenn.tests.test_AllCompatibleONNX_Ward2017 pysipfenn.tests.test_customModel pysipfenn.tests.test_Krajewski2020_NN9NN20NN24_ONNX pysipfenn.tests.test_KS2022 pysipfenn.tests.test_KS2022_dilute pysipfenn.tests.test_ModelAdjusters pysipfenn.tests.test_ModelExporters pysipfenn.tests.test_pysipfenn pysipfenn.tests.test_Ward2017

most_common() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions)

O

onlyStructural() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions)

ONNXExporter (class in pysipfenn.core.modelExporters) OPTIMADEAdjuster (class in pysipfenn.core.modelAdjusters) overwritePrototypeLibrary() (in module pysipfenn)

P

parsePrototypeLibrary() (Calculator method) plotAdjusted() (LocalAdjuster method) plotStarting() (LocalAdjuster method) predictedProperties (Calculator attribute) predictions (Calculator attribute) profile() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.KS2022_randomSolutions) (in module pysipfenn.descriptorDefinitions.Ward2017) profileParallel() (in module pysipfenn.descriptorDefinitions.KS2022) (in module pysipfenn.descriptorDefinitions.KS2022_dilute) (in module pysipfenn.descriptorDefinitions.Ward2017) pysipfenn module pysipfenn.core.modelAdjusters module pysipfenn.core.modelExporters module pysipfenn.descriptorDefinitions.KS2022 module pysipfenn.descriptorDefinitions.KS2022_dilute module pysipfenn.descriptorDefinitions.KS2022_randomSolutions module

pysipfenn.descriptorDefinitions.Ward2017 module pysipfenn.modelsSIPFENN module pysipfenn.tests.test_AllCompatibleONNX_Ward2017 module pysipfenn.tests.test_customModel module pysipfenn.tests.test_Krajewski2020_NN9NN20NN24_ONNX module pysipfenn.tests.test_KS2022 module pysipfenn.tests.test_KS2022_dilute module pysipfenn.tests.test_ModelAdjusters module pysipfenn.tests.test_ModelExporters module pysipfenn.tests.test_pysipfenn module pysipfenn.tests.test_Ward2017 module pytestmark (TestModelAdjusters attribute)

R

reference (OPTIMADEAdjuster attribute) runFromDirectory() (Calculator method) runFromDirectory_dilute() (Calculator method)

runModels() (Calculator method) runModels_dilute() (Calculator method) runModels_randomSolutions() (Calculator method)

S

setUp() (TestCore method) (TestCoreRSS method) (TestCustomModel method) (TestExporters method) (TestKS2022 method), [1] (TestModelAdjusters method) (TestWard2017 method)

simplifiedDict (ONNXExporter attribute) simplify() (ONNXExporter method) simplifyAll() (ONNXExporter method) string2prototype() (in module pysipfenn)

T

targetData (LocalAdjuster attribute) tearDown() (TestCore method) (TestCoreRSS method) (TestCustomModel method) (TestExporters method) (TestModelAdjusters method) test_CalculatorPrint() (TestCore method) test_cite() (TestKS2022 method), [1] (TestWard2017 method) test_descriptorCalculate_KS2022_dilute_parallel() (TestCore method) test_descriptorCalculate_KS2022_dilute_serial() (TestCore method) test_descriptorCalculate_KS2022_parallel() (TestCore method) test_descriptorCalculate_KS2022_randomSolution_parallel_multiple() (TestCoreRSS method) test_descriptorCalculate_KS2022_randomSolution_parallel_pair() (TestCoreRSS method) test_descriptorCalculate_KS2022_randomSolution_serial_multiple() (TestCoreRSS method) test_descriptorCalculate_KS2022_randomSolution_serial_pair() (TestCoreRSS method) test_descriptorCalculate_KS2022_serial() (TestCore method) test_descriptorCalculate_Ward2017_parallel() (TestCore method) test_descriptorCalculate_Ward2017_serial() (TestCore method) test_parallel() (TestKS2022_diluteProfiling method) (TestKS2022Profiling method) (TestWard2017Profiling method) test_resutls() (TestKrajewski2020ModelsFromONNX method) (TestKS2022 method) (TestWard2017 method) test_resutls_assumePure() (TestKS2022 method) test_resutls_explicitBase() (TestKS2022 method) test_RunModels_Errors() (TestCore method) test_runtime() (TestAllCompatibleONNX_Ward2017 method) test_serial() (TestKS2022_diluteProfiling method) (TestKS2022Profiling method) (TestWard2017Profiling method) test_util_Ward2017toKS2022() (TestCore method) test_WriteDescriptorDataToCSV() (TestCore method) test_WriteDescriptorDataToNPY() (TestCore method) TestAllCompatibleONNX_Ward2017 (class in pysipfenn.tests.test_AllCompatibleONNX_Ward2017)

testCalculation() (TestCustomModel method) TestCore (class in pysipfenn.tests.test_pysipfenn) testCoreMLExport() (TestExporters method) TestCoreRSS (class in pysipfenn.tests.test_pysipfenn) TestCustomModel (class in pysipfenn.tests.test_customModel) testDataLoading() (TestModelAdjusters method) testDestroy() (TestCore method) testDownloadAndLoadModels() (TestCore method) testEndpointOverride() (TestModelAdjusters method) testExceptions1() (TestExporters method) testExceptions2() (TestExporters method) TestExporters (class in pysipfenn.tests.test_ModelExporters) testFromPOSCAR_KS2022() (TestCore method) testFromPOSCAR_Ward2017() (TestCore method) testFromPrototypes_KS2022_randomSolution() (TestCore method) testFromStructure_KS2022_dilute() (TestCore method) testFullRoutine() (TestModelAdjusters method) testInit() (TestCore method) (TestExporters method) (TestModelAdjusters method) TestKrajewski2020ModelsFromONNX (class in pysipfenn.tests.test_Krajewski2020_NN9NN20NN24_ONNX) TestKS2022 (class in pysipfenn.tests.test_KS2022) (class in pysipfenn.tests.test_KS2022_dilute) TestKS2022_diluteProfiling (class in pysipfenn.tests.test_KS2022_dilute) TestKS2022Profiling (class in pysipfenn.tests.test_KS2022) TestModelAdjusters (class in pysipfenn.tests.test_ModelAdjusters) testModelsLoaded() (TestExporters method) testONNXExport() (TestExporters method) testONNXFP16() (TestExporters method) testONNXSimplify() (TestExporters method) testPlotExceptions() (TestModelAdjusters method) testTorchExport() (TestExporters method) TestWard2017 (class in pysipfenn.tests.test_Ward2017) TestWard2017Profiling (class in pysipfenn.tests.test_Ward2017) toFP16() (ONNXExporter method) toFP16All() (ONNXExporter method) TorchExporter (class in pysipfenn.core.modelExporters)

U

updateModelAvailability() (Calculator method)

W

ward2ks2022() (in module pysipfenn) wrapper_KS2022_dilute_generate_descriptor() (in module pysipfenn) wrapper_KS2022_randomSolutions_generate_descriptor() (in module pysipfenn)

writeDescriptorsToCSV() (Calculator method) writeDescriptorsToNPY() (Calculator method) writeResultsToCSV() (Calculator method)