├── .clang-format ├── .github └── workflows │ ├── CI.yml │ ├── Weekly.yml │ └── format.yml ├── CMakeLists.txt ├── LICENSE ├── README.md ├── cmake_modules └── FindCLANG_FORMAT.cmake ├── docs ├── Doxyfile.in └── README ├── drivers ├── CMakeLists.txt ├── README ├── computeEqCompBinary.cc ├── computeEqCompBinary2Ph1Sl.cc ├── computeKKS3Ph2Sl.cc ├── computeKKSTernary.cc ├── computeQuadraticApproximation.cc ├── computeTieLineTernary.cc ├── loopCALPHADConcSolverBinary.cc ├── loopCALPHADConcSolverTernary.cc ├── loopCALPHADSpeciesPhaseGibbsEnergy.cc ├── loopCALPHADbinaryKKS.cc ├── loopDeterminant.cc ├── loopxlogx.cc ├── plotEnergyVsComposition.cc ├── plotEnergyVsComposition2Ph1Sl.cc └── plotEnergyVsCompositionThreePhase.cc ├── scripts ├── build_amd.sh ├── build_cce.sh ├── build_condo.sh ├── build_summit.sh ├── build_summit_llvm15.sh ├── build_ubuntu.sh └── build_xl_summit.sh ├── src ├── CALPHADConcSolverBinary.cc ├── CALPHADConcSolverBinary.h ├── CALPHADConcSolverBinary2Ph1Sl.cc ├── CALPHADConcSolverBinary2Ph1Sl.h ├── CALPHADConcSolverBinary3Ph2Sl.cc ├── CALPHADConcSolverBinary3Ph2Sl.h ├── CALPHADConcSolverBinaryThreePhase.cc ├── CALPHADConcSolverBinaryThreePhase.h ├── CALPHADConcSolverTernary.cc ├── CALPHADConcSolverTernary.h ├── CALPHADEqConcSolverBinary.cc ├── CALPHADEqConcSolverBinary.h ├── CALPHADEqConcSolverBinary2Ph1Sl.cc ├── CALPHADEqConcSolverBinary2Ph1Sl.h ├── CALPHADEqConcSolverTernary.cc ├── CALPHADEqConcSolverTernary.h ├── CALPHADEqPhaseConcSolverTernary.h ├── CALPHADFreeEnergyFunctionsBinary.cc ├── CALPHADFreeEnergyFunctionsBinary.h ├── CALPHADFreeEnergyFunctionsBinary2Ph1Sl.cc ├── CALPHADFreeEnergyFunctionsBinary2Ph1Sl.h ├── CALPHADFreeEnergyFunctionsBinary3Ph2Sl.cc ├── CALPHADFreeEnergyFunctionsBinary3Ph2Sl.h ├── CALPHADFreeEnergyFunctionsBinaryThreePhase.cc ├── CALPHADFreeEnergyFunctionsBinaryThreePhase.h ├── CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB.cc ├── CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB.h ├── CALPHADFreeEnergyFunctionsTernary.cc ├── CALPHADFreeEnergyFunctionsTernary.h ├── CALPHADFunctions.cc ├── CALPHADFunctions.h ├── CALPHADSpeciesPhaseGibbsEnergy.cc ├── CALPHADSpeciesPhaseGibbsEnergy.h ├── CALPHADSpeciesPhaseGibbsEnergyExpansion.cc ├── CALPHADSpeciesPhaseGibbsEnergyExpansion.h ├── CALPHADTieLineConcSolverTernary.cc ├── CALPHADTieLineConcSolverTernary.h ├── CMakeLists.txt ├── Determinant.cc ├── Determinant.h ├── InterpolationType.cc ├── InterpolationType.h ├── KKSFreeEnergyFunctionDiluteBinary.cc ├── KKSFreeEnergyFunctionDiluteBinary.h ├── KKSdiluteBinaryConcSolver.cc ├── KKSdiluteBinaryConcSolver.h ├── LinearSolver.cc ├── LinearSolver.h ├── NewtonSolver.cc ├── NewtonSolver.h ├── ParabolicConcSolverBinary.cc ├── ParabolicConcSolverBinary.h ├── ParabolicConcSolverBinaryThreePhase.cc ├── ParabolicConcSolverBinaryThreePhase.h ├── ParabolicEqConcSolverBinary.cc ├── ParabolicEqConcSolverBinary.h ├── ParabolicFreeEnergyFunctionsBinary.cc ├── ParabolicFreeEnergyFunctionsBinary.h ├── ParabolicFreeEnergyFunctionsBinaryThreePhase.cc ├── ParabolicFreeEnergyFunctionsBinaryThreePhase.h ├── Phases.h ├── PhysicalConstants.h ├── QuadraticConcSolverBinaryThreePhase.cc ├── QuadraticConcSolverBinaryThreePhase.h ├── QuadraticFreeEnergyFunctionsBinary.cc ├── QuadraticFreeEnergyFunctionsBinary.h ├── QuadraticFreeEnergyFunctionsBinaryThreePhase.cc ├── QuadraticFreeEnergyFunctionsBinaryThreePhase.h ├── QuadraticFreeEnergyFunctionsTernaryThreePhase.cc ├── QuadraticFreeEnergyFunctionsTernaryThreePhase.h ├── datatypes.h ├── functions.cc ├── functions.h ├── well_functions.cc ├── well_functions.h ├── xlogx.cc └── xlogx.h ├── ternary_llvm15.bsub ├── tests ├── CMakeLists.txt ├── catch.hpp ├── dilute_binary.json ├── property_tree │ ├── test.json │ └── testPropertyTree.cc ├── testAlCuDatabases.cc ├── testCALPHADConcSolverBinary3Ph2Sl.cc ├── testCALPHADConcSolverBinaryThreePhase.cc ├── testCALPHADConcSolverBinaryThreePhaseStochioB.cc ├── testCALPHADConcSolverTernary.cc ├── testCALPHADFreeEnergyFunctionsBinary.cc ├── testCALPHADFunctions.cc ├── testCALPHADGibbsEnergy.cc ├── testCALPHADJacobianBinary.cc ├── testCALPHADJacobianBinary2Ph1Sl.cc ├── testCALPHADJacobianBinary3Ph2Sl.cc ├── testCALPHADJacobianBinaryThreePhases.cc ├── testCALPHADJacobianTernary.cc ├── testCALPHADSpeciesPhaseGibbsEnergyExpansion.cc ├── testCALPHADbinaryEquilibrium.cc ├── testCALPHADbinaryKKS.cc ├── testCALPHADbinaryKKS2Ph1Sl.cc ├── testCALPHADbinaryKKS3Ph2Sl.cc ├── testCALPHADbinaryKKSThreePhase.cc ├── testCALPHADternaryKKS.cc ├── testCALPHADternaryTieLine.cc ├── testInterpolationFunctions.cc ├── testKKSdiluteBinaryEquilibrium.cc ├── testKKSdiluteBinaryKKS.cc ├── testLoopCALPHADSpeciesPhaseGibbsEnergy.cc ├── testLoopCALPHADbinaryEquilibrium.cc ├── testLoopCALPHADbinaryKKS.cc ├── testLoopCALPHADternaryKKS.cc ├── testLoopCALPHADternaryTieLine.cc ├── testLoopKKSdiluteBinaryKKS.cc ├── testOpenMPoffload.cc ├── testParabolicConcSolverBinaryThreePhase.cc ├── 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