pysisyphus.calculators package ============================== Submodules ---------- pysisyphus.calculators.AFIR module ---------------------------------- .. automodule:: pysisyphus.calculators.AFIR :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPot module ------------------------------------ .. automodule:: pysisyphus.calculators.AnaPot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPot2 module ------------------------------------- .. automodule:: pysisyphus.calculators.AnaPot2 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPot3 module ------------------------------------- .. automodule:: pysisyphus.calculators.AnaPot3 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPot4 module ------------------------------------- .. automodule:: pysisyphus.calculators.AnaPot4 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPotBase module ---------------------------------------- .. automodule:: pysisyphus.calculators.AnaPotBase :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AnaPotCBM module --------------------------------------- .. automodule:: pysisyphus.calculators.AnaPotCBM :members: :undoc-members: :show-inheritance: pysisyphus.calculators.AtomAtomTransTorque module ------------------------------------------------- .. automodule:: pysisyphus.calculators.AtomAtomTransTorque :members: :undoc-members: :show-inheritance: pysisyphus.calculators.CFOUR module ----------------------------------- .. automodule:: pysisyphus.calculators.CFOUR :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Calculator module ---------------------------------------- .. automodule:: pysisyphus.calculators.Calculator :members: :undoc-members: :show-inheritance: pysisyphus.calculators.CerjanMiller module ------------------------------------------ .. automodule:: pysisyphus.calculators.CerjanMiller :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Composite module --------------------------------------- .. automodule:: pysisyphus.calculators.Composite :members: :undoc-members: :show-inheritance: pysisyphus.calculators.ConicalIntersection module ------------------------------------------------- .. automodule:: pysisyphus.calculators.ConicalIntersection :members: :undoc-members: :show-inheritance: pysisyphus.calculators.DFTBp module ----------------------------------- .. automodule:: pysisyphus.calculators.DFTBp :members: :undoc-members: :show-inheritance: pysisyphus.calculators.DFTD3 module ----------------------------------- .. automodule:: pysisyphus.calculators.DFTD3 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.DFTD4 module ----------------------------------- .. automodule:: pysisyphus.calculators.DFTD4 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Dalton module ------------------------------------ .. automodule:: pysisyphus.calculators.Dalton :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Dimer module ----------------------------------- .. automodule:: pysisyphus.calculators.Dimer :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Dummy module ----------------------------------- .. automodule:: pysisyphus.calculators.Dummy :members: :undoc-members: :show-inheritance: pysisyphus.calculators.EGO module --------------------------------- .. automodule:: pysisyphus.calculators.EGO :members: :undoc-members: :show-inheritance: pysisyphus.calculators.EnergyMin module --------------------------------------- .. automodule:: pysisyphus.calculators.EnergyMin :members: :undoc-members: :show-inheritance: pysisyphus.calculators.ExternalPotential module ----------------------------------------------- .. automodule:: pysisyphus.calculators.ExternalPotential :members: :undoc-members: :show-inheritance: pysisyphus.calculators.FakeASE module ------------------------------------- .. automodule:: pysisyphus.calculators.FakeASE :members: :undoc-members: :show-inheritance: pysisyphus.calculators.FourWellAnaPot module -------------------------------------------- .. automodule:: pysisyphus.calculators.FourWellAnaPot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.FreeEndNEBPot module ------------------------------------------- .. automodule:: pysisyphus.calculators.FreeEndNEBPot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Gaussian09 module ---------------------------------------- .. automodule:: pysisyphus.calculators.Gaussian09 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Gaussian16 module ---------------------------------------- .. automodule:: pysisyphus.calculators.Gaussian16 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.HardSphere module ---------------------------------------- .. automodule:: pysisyphus.calculators.HardSphere :members: :undoc-members: :show-inheritance: pysisyphus.calculators.IDPPCalculator module -------------------------------------------- .. automodule:: pysisyphus.calculators.IDPPCalculator :members: :undoc-members: :show-inheritance: pysisyphus.calculators.IPIClient module --------------------------------------- .. automodule:: pysisyphus.calculators.IPIClient :members: :undoc-members: :show-inheritance: pysisyphus.calculators.IPIServer module --------------------------------------- .. automodule:: pysisyphus.calculators.IPIServer :members: :undoc-members: :show-inheritance: pysisyphus.calculators.LEPSBase module -------------------------------------- .. automodule:: pysisyphus.calculators.LEPSBase :members: :undoc-members: :show-inheritance: pysisyphus.calculators.LEPSExpr module -------------------------------------- .. automodule:: pysisyphus.calculators.LEPSExpr :members: :undoc-members: :show-inheritance: pysisyphus.calculators.LennardJones module ------------------------------------------ .. automodule:: pysisyphus.calculators.LennardJones :members: :undoc-members: :show-inheritance: pysisyphus.calculators.MOPAC module ----------------------------------- .. automodule:: pysisyphus.calculators.MOPAC :members: :undoc-members: :show-inheritance: pysisyphus.calculators.MullerBrownSympyPot module ------------------------------------------------- .. automodule:: pysisyphus.calculators.MullerBrownSympyPot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.MultiCalc module --------------------------------------- .. automodule:: pysisyphus.calculators.MultiCalc :members: :undoc-members: :show-inheritance: pysisyphus.calculators.NFK module --------------------------------- .. automodule:: pysisyphus.calculators.NFK :members: :undoc-members: :show-inheritance: pysisyphus.calculators.OBabel module ------------------------------------ .. automodule:: pysisyphus.calculators.OBabel :members: :undoc-members: :show-inheritance: pysisyphus.calculators.ONIOMv2 module ------------------------------------- .. automodule:: pysisyphus.calculators.ONIOMv2 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.ORCA module ---------------------------------- .. automodule:: pysisyphus.calculators.ORCA :members: :undoc-members: :show-inheritance: pysisyphus.calculators.ORCA5 module ----------------------------------- .. automodule:: pysisyphus.calculators.ORCA5 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.OpenMM module ------------------------------------ .. automodule:: pysisyphus.calculators.OpenMM :members: :undoc-members: :show-inheritance: pysisyphus.calculators.OpenMolcas module ---------------------------------------- .. automodule:: pysisyphus.calculators.OpenMolcas :members: :undoc-members: :show-inheritance: pysisyphus.calculators.OverlapCalculator module ----------------------------------------------- .. automodule:: pysisyphus.calculators.OverlapCalculator :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Pots1d module ------------------------------------ .. automodule:: pysisyphus.calculators.Pots1d :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Psi4 module ---------------------------------- .. automodule:: pysisyphus.calculators.Psi4 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.PyPsi4 module ------------------------------------ .. automodule:: pysisyphus.calculators.PyPsi4 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.PySCF module ----------------------------------- .. automodule:: pysisyphus.calculators.PySCF :members: :undoc-members: :show-inheritance: pysisyphus.calculators.QCEngine module -------------------------------------- .. automodule:: pysisyphus.calculators.QCEngine :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Rastrigin module --------------------------------------- .. automodule:: pysisyphus.calculators.Rastrigin :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Remote module ------------------------------------ .. automodule:: pysisyphus.calculators.Remote :members: :undoc-members: :show-inheritance: pysisyphus.calculators.RobinDayClass2 module -------------------------------------------- .. automodule:: pysisyphus.calculators.RobinDayClass2 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Rosenbrock module ---------------------------------------- .. automodule:: pysisyphus.calculators.Rosenbrock :members: :undoc-members: :show-inheritance: pysisyphus.calculators.SerpentinePot module ------------------------------------------- .. automodule:: pysisyphus.calculators.SerpentinePot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.SocketCalc module ---------------------------------------- .. automodule:: pysisyphus.calculators.SocketCalc :members: :undoc-members: :show-inheritance: pysisyphus.calculators.TBLite module ------------------------------------ .. automodule:: pysisyphus.calculators.TBLite :members: :undoc-members: :show-inheritance: pysisyphus.calculators.TIP3P module ----------------------------------- .. automodule:: pysisyphus.calculators.TIP3P :members: :undoc-members: :show-inheritance: pysisyphus.calculators.TransTorque module ----------------------------------------- .. automodule:: pysisyphus.calculators.TransTorque :members: :undoc-members: :show-inheritance: pysisyphus.calculators.Turbomole module --------------------------------------- .. automodule:: pysisyphus.calculators.Turbomole :members: :undoc-members: :show-inheritance: pysisyphus.calculators.VRIPot module ------------------------------------ .. automodule:: pysisyphus.calculators.VRIPot :members: :undoc-members: :show-inheritance: pysisyphus.calculators.WFOWrapper module ---------------------------------------- .. automodule:: pysisyphus.calculators.WFOWrapper :members: :undoc-members: :show-inheritance: pysisyphus.calculators.WFOWrapper2 module ----------------------------------------- .. automodule:: pysisyphus.calculators.WFOWrapper2 :members: :undoc-members: :show-inheritance: pysisyphus.calculators.XTB module --------------------------------- .. automodule:: pysisyphus.calculators.XTB :members: :undoc-members: :show-inheritance: pysisyphus.calculators.cosmo\_data module ----------------------------------------- .. automodule:: pysisyphus.calculators.cosmo_data :members: :undoc-members: :show-inheritance: pysisyphus.calculators.parser module ------------------------------------ .. automodule:: pysisyphus.calculators.parser :members: :undoc-members: :show-inheritance: pysisyphus.calculators.pyscf\_lazy module ----------------------------------------- .. automodule:: pysisyphus.calculators.pyscf_lazy :members: :undoc-members: :show-inheritance: Module contents --------------- .. automodule:: pysisyphus.calculators :members: :undoc-members: :show-inheritance: