COPYING
COPYING.LESSER
MANIFEST.in
Makefile
README.rst
asapmpiinfo-input.py
compile-niflheim.sh
customize.py
depend.CHANGES
getconfig.py
makefile-Darwin-x86_64
makefile-Linux-x86_64-gnu
makefile-Linux-x86_64-intel
makefile-Nifl7_broadwell_foss
makefile-Nifl7_broadwell_intel
makefile-Nifl7_icelake_foss
makefile-Nifl7_icelake_intel
makefile-Nifl7_nehalem_foss
makefile-Nifl7_nehalem_intel
makefile-Nifl7_sandybridge_foss
makefile-Nifl7_sandybridge_intel
makefile-Nifl7_skylake_foss
makefile-Nifl7_skylake_intel
makefile-Niflheim7
makefile-Niflheim7-gcc
makefile-Niflheim7-gcc-mkl
makefile-default
makefile-local
makefile-local-gcc-svml
recordversion.py
setup.py
Archive/MoPotential.cpp
Archive/MoPotential.h
Basics/Asap.h
Basics/AsapNamespace.h
Basics/AsapObject.cpp
Basics/AsapObject.h
Basics/AsapPython.h
Basics/Atoms.h
Basics/AtomsBasis.h
Basics/Debug.cpp
Basics/Debug.h
Basics/DynamicAtoms.cpp
Basics/DynamicAtoms.h
Basics/Exception.cpp
Basics/Exception.h
Basics/IVec.h
Basics/ImageAtoms.cpp
Basics/ImageAtoms.h
Basics/ImagePotential.cpp
Basics/ImagePotential.h
Basics/Langevin.cpp
Basics/Langevin.h
Basics/Matrix3x3.cpp
Basics/Matrix3x3.h
Basics/MolecularDynamics.cpp
Basics/MolecularDynamics.h
Basics/MonteCarloAtoms.cpp
Basics/MonteCarloAtoms.h
Basics/NeighborCellLocator.cpp
Basics/NeighborCellLocator.h
Basics/NeighborList.cpp
Basics/NeighborList.h
Basics/NeighborList2013.cpp
Basics/NeighborList2013.h
Basics/NeighborLocator.h
Basics/NormalAtoms.cpp
Basics/NormalAtoms.h
Basics/RandomNumbers.cpp
Basics/RandomNumbers.h
Basics/SymTensor.h
Basics/Timing.cpp
Basics/Timing.h
Basics/TimingResults.h
Basics/TinyMatrix.h
Basics/Vec.cpp
Basics/Vec.h
Basics/VelocityVerlet.cpp
Basics/VelocityVerlet.h
Basics/mass.h
Basics/stacktrace.c
Basics/stacktrace.h
Brenner/AtomPairInfoState.h
Brenner/BrennerPotential.cpp
Brenner/BrennerPotential.h
Brenner/asapbrenner.h
Brenner/bcuint.cpp
Brenner/caguts.cpp
Brenner/expand.cpp
Brenner/expand.h
Brenner/inter2d_iv.cpp
Brenner/mtable.cpp
Brenner/pibond.cpp
Brenner/radic.cpp
Brenner/radicdata.cpp
Brenner/sili_germ.cpp
Brenner/spgch.cpp
Brenner/spgch.h
Interface/AsapModule.cpp
Interface/AsapModule.h
Interface/AsapSerial.cpp
Interface/DynamicsInterface.cpp
Interface/DynamicsInterface.h
Interface/EMTParameterProviderInterface.cpp
Interface/EMTParameterProviderInterface.h
Interface/ExceptionInterface.cpp
Interface/ExceptionInterface.h
Interface/NeighborLocatorInterface.cpp
Interface/NeighborLocatorInterface.h
Interface/OpenMPInterface.cpp
Interface/OpenMPInterface.h
Interface/PTMInterface.cpp
Interface/PTMInterface.h
Interface/PotentialInterface.cpp
Interface/PotentialInterface.h
Interface/PythonConversions.cpp
Interface/PythonConversions.h
Interface/RDFInterface.cpp
Interface/RDFInterface.h
Interface/Templates.h
Interface/ToolsInterface.cpp
Interface/ToolsInterface.h
OpenKIMexport/KimAsapPython.h
OpenKIMexport/KimAtoms.cpp
OpenKIMexport/KimAtoms.h
OpenKIMexport/KimNeighborLocator.cpp
OpenKIMexport/KimNeighborLocator.h
OpenKIMexport/KimTemplates.h
OpenKIMexport/NeighborLocatorInterface.cpp
OpenKIMexport/asap_kim_api.cpp
OpenKIMexport/asap_kim_api.h
OpenKIMimport/OpenKIMcalculator.cpp
OpenKIMimport/OpenKIMcalculator.h
OpenKIMimport/OpenKIMinterface.cpp
OpenKIMimport/OpenKIMinterface.h
PTM/alloy_types.cpp
PTM/alloy_types.hpp
PTM/canonical.cpp
PTM/canonical.hpp
PTM/convex_hull_incremental.cpp
PTM/convex_hull_incremental.hpp
PTM/cpp11compat.h
PTM/deformation_gradient.cpp
PTM/deformation_gradient.hpp
PTM/fundamental_mappings.hpp
PTM/graph_data.cpp
PTM/graph_data.hpp
PTM/index_ptm.cpp
PTM/index_ptm.h
PTM/initialize_data.cpp
PTM/initialize_data.hpp
PTM/neighbour_ordering.cpp
PTM/neighbour_ordering.hpp
PTM/normalize_vertices.cpp
PTM/normalize_vertices.hpp
PTM/ptm_constants.h
PTM/ptm_functions.h
PTM/qcprot.h
PTM/qcprot/polar.cpp
PTM/qcprot/polar.hpp
PTM/qcprot/quat.cpp
PTM/qcprot/quat.hpp
PTM/voronoi/cell.cpp
PTM/voronoi/cell.hpp
PTM/voronoi/config.hpp
Parallel/AsapMPI.cpp
Parallel/AsapMPI.h
Parallel/DomainDecomposition.h
Parallel/ParallelAtoms.cpp
Parallel/ParallelAtoms.h
Parallel/ParallelPotential.cpp
Parallel/ParallelPotential.h
Parallel/RegularGridDecomposition.cpp
Parallel/RegularGridDecomposition.h
ParallelInterface/AsapParallel.cpp
ParallelInterface/ParallelAtomsInterface.cpp
ParallelInterface/ParallelAtomsInterface.h
ParallelInterface/ParallelNeighborListInterface.cpp
ParallelInterface/ParallelNeighborListInterface.h
ParallelInterface/ParallelPotentialInterface.cpp
ParallelInterface/ParallelPotentialInterface.h
ParallelInterface/mpimodule.cpp
ParallelInterface/mpimodule.h
Potentials/EMT.cpp
Potentials/EMT.h
Potentials/EMT2013.cpp
Potentials/EMT2013.h
Potentials/EMTDefaultParameterProvider.cpp
Potentials/EMTDefaultParameterProvider.h
Potentials/EMTParameterProvider.h
Potentials/EMTPythonParameterProvider.cpp
Potentials/EMTPythonParameterProvider.h
Potentials/EMTRasmussenParameterProvider.cpp
Potentials/EMTRasmussenParameterProvider.h
Potentials/LennardJones.cpp
Potentials/LennardJones.h
Potentials/MetalOxideInterface.cpp
Potentials/MetalOxideInterface.h
Potentials/MetalOxideInterface2.cpp
Potentials/MetalOxideInterface2.h
Potentials/MonteCarloEMT.cpp
Potentials/MonteCarloEMT.h
Potentials/Morse.cpp
Potentials/Morse.h
Potentials/Potential.cpp
Potentials/Potential.h
Potentials/RGL.cpp
Potentials/RGL.h
Potentials/RahmanStillingerLemberg.cpp
Potentials/RahmanStillingerLemberg.h
Python/asap3/EMT2011Parameters.py
Python/asap3/EMT2011_py.py
Python/asap3/EMT2013Parameters.py
Python/asap3/GuptaParameters.py
Python/asap3/__init__.py
Python/asap3/constraints.py
Python/asap3/fixepydoc.py
Python/asap3/memory.py
Python/asap3/mpi.py
Python/asap3/testtools.py
Python/asap3/timing.py
Python/asap3/version.py
Python/asap3/Internal/BuiltinPotentials.py
Python/asap3/Internal/Builtins.py
Python/asap3/Internal/CheckArray.py
Python/asap3/Internal/Collector.py
Python/asap3/Internal/EMTParameters.py
Python/asap3/Internal/ListOfElements.py
Python/asap3/Internal/MonteCarloAtoms.py
Python/asap3/Internal/OpenKIMcalculator.py
Python/asap3/Internal/ParallelListOfAtoms.py
Python/asap3/Internal/Subject.py
Python/asap3/Internal/Threads.py
Python/asap3/Internal/UtilityFunctions.py
Python/asap3/Internal/__init__.py
Python/asap3/Internal/checkversion.py
Python/asap3/Internal/Compatibility/__init__.py
Python/asap3/MonteCarlo/Base.py
Python/asap3/MonteCarlo/Basin.py
Python/asap3/MonteCarlo/Metropolis.py
Python/asap3/MonteCarlo/Start.py
Python/asap3/MonteCarlo/__init__.py
Python/asap3/MonteCarlo/Moves/Base.py
Python/asap3/MonteCarlo/Moves/Surface.py
Python/asap3/MonteCarlo/Moves/__init__.py
Python/asap3/MonteCarlo/Moves/Data/__init__.py
Python/asap3/MonteCarlo/Moves/Data/fcc.py
Python/asap3/MonteCarlo/Moves/Data/symmetry.py
Python/asap3/Tools/AsapFileToTrajectory.py
Python/asap3/Tools/AtomicEnergies.py
Python/asap3/Tools/EMT_two_atom_test.py
Python/asap3/Tools/ElasticConstants.py
Python/asap3/Tools/MaterialProperties.py
Python/asap3/Tools/OptimizationDatabase.py
Python/asap3/Tools/SurfaceEnergies.py
Python/asap3/Tools/Timing.py
Python/asap3/Tools/__init__.py
Python/asap3/Tools/niflheim.py
Python/asap3/Tools/ParameterOptimization/EMT.py
Python/asap3/Tools/ParameterOptimization/GetParameters.py
Python/asap3/Tools/ParameterOptimization/Optimization.py
Python/asap3/Tools/ParameterOptimization/Performance.py
Python/asap3/Tools/ParameterOptimization/Quantities.py
Python/asap3/Tools/ParameterOptimization/RGL.py
Python/asap3/Tools/ParameterOptimization/Sampling.py
Python/asap3/Tools/ParameterOptimization/ScipyFmin.py
Python/asap3/Tools/ParameterOptimization/Search.py
Python/asap3/Tools/ParameterOptimization/SearchParallel.py
Python/asap3/Tools/ParameterOptimization/__init__.py
Python/asap3/analysis/__init__.py
Python/asap3/analysis/averagepositions.py
Python/asap3/analysis/clusterposition.py
Python/asap3/analysis/cutcluster.py
Python/asap3/analysis/findcluster.py
Python/asap3/analysis/localstructure.py
Python/asap3/analysis/particle.py
Python/asap3/analysis/ptm.py
Python/asap3/analysis/rdf.py
Python/asap3/io/ReadOldFiles.py
Python/asap3/io/__init__.py
Python/asap3/io/bundletrajectory.py
Python/asap3/io/cpu_setup.py
Python/asap3/io/trajectory.py
Python/asap3/md/__init__.py
Python/asap3/md/langevin.py
Python/asap3/md/md.py
Python/asap3/md/npt.py
Python/asap3/md/nptberendsen.py
Python/asap3/md/nvtberendsen.py
Python/asap3/md/velocitydistribution.py
Python/asap3/md/verlet.py
Python/asap3/nanoparticle_mc/AdsCalc.py
Python/asap3/nanoparticle_mc/Logger.py
Python/asap3/nanoparticle_mc/__init__.py
Python/asap3/nanoparticle_mc/atommontecarlodata.py
Python/asap3/nanoparticle_mc/cluster.py
Python/asap3/nanoparticle_mc/clusteratom.py
Python/asap3/nanoparticle_mc/langmuirExpression.py
Python/asap3/nanoparticle_mc/mc_result.py
Python/asap3/nanoparticle_mc/resizecluster.py
Python/asap3/nanoparticle_mc/data/__init__.py
Python/asap3/nanoparticle_mc/data/au.py
Python/asap3/nanoparticle_mc/data/fcc.py
Python/asap3/nanoparticle_mc/data/symmetry.py
Python/asap3/nanoparticle_mc/montecarlo/__init__.py
Python/asap3/nanoparticle_mc/montecarlo/atom.py
Python/asap3/nanoparticle_mc/montecarlo/surface.py
Python/asap3/optimize/__init__.py
Python/asap3/optimize/fire.py
Python/asap3/optimize/mdmin.py
Python/asap3/optimize/optimize.py
Python/asap3/setup/VelocityDistribution.py
Python/asap3/setup/__init__.py
Python/asap3/setup/dislocation.py
Python/asap3/setup/displacementfield.py
Python/asap3/setup/multidislocation.py
Python/asap3/setup/nanocrystalline/__init__.py
Python/asap3/setup/nanocrystalline/dislocated.py
Python/asap3/setup/nanocrystalline/energy.py
Python/asap3/setup/nanocrystalline/grain_structures.py
Python/asap3/setup/nanocrystalline/helpers.py
Python/asap3/setup/nanocrystalline/nanocrystalline.py
Python/asap3/setup/nanocrystalline/nanocrystalline_orig.py
Python/asap3/setup/nanocrystalline/plane_utils.py
Python/asap3/setup/nanocrystalline/quat_utils.py
Python/asap3/visualize/__init__.py
Python/asap3/visualize/colortable.py
Python/asap3/visualize/fieldplotter.py
Python/asap3/visualize/primiplotter.py
Test/Berendsen.py
Test/BrennerNanotube.py
Test/BrennerPullNanotube.py
Test/BrennerStress.py
Test/BundleTrajectory.py
Test/CNAleak.py
Test/CalculationRequired.py
Test/ChangeAtoms.py
Test/ChangeAtoms2.py
Test/ChangeCalculator.py
Test/ChangeConstraint.py
Test/ChangePeriodicity.py
Test/ChangeUnitCell.py
Test/ChangeUnitCell2.py
Test/ConstraintInTraj.py
Test/Constraints.py
Test/EMT2013elements.py
Test/EMTleak.py
Test/Exception.py
Test/ExplicitMasses.py
Test/FIRE.py
Test/FieldPlotter.py
Test/FixAtoms_Lgv.py
Test/Hydrocarbons.py
Test/LJ_Stress.py
Test/Langevin.py
Test/LangevinSeed.py
Test/Langevin_COM.py
Test/LargeShear.py
Test/Lattice.py
Test/LennardJones.py
Test/LennardJonesDimer.py
Test/LocalStructure.py
Test/MakeDislocation.py
Test/MonteCarloOptim_Alloy.py
Test/MonteCarloOptim_Energy.py
Test/MonteCarloOptim_NbList.py
Test/Morse.py
Test/NPT.py
Test/NbCellLocator.py
Test/NbCellLocatorQueryPoint.py
Test/NeighborList.py
Test/NoInterference.py
Test/NoMI_LeftHanded.py
Test/NotImplemented.py
Test/OpenKIM_AllModels.py
Test/OpenKIM_ArLJ.py
Test/OpenKIM_EMT.py
Test/OpenKIM_LJ_PModif.py
Test/OpenKIM_MultiNbList.py
Test/OpenKIM_modelname.py
Test/PBCwrap.py
Test/Potentials.py
Test/PrintMemory.py
Test/RDF.py
Test/RDF2.py
Test/RawRDF.py
Test/RawRDF2.py
Test/SizeConsist_EMT.py
Test/SizeConsist_EMT2013.py
Test/SizeConsist_LeftHand.py
Test/SizeConsist_OpenKIM.py
Test/SpecialEMT.pickle
Test/SpecialEMT.py
Test/StdParamProv.py
Test/Stress.py
Test/StressCrash.py
Test/StressFilter.py
Test/StressModule.py
Test/Subset.py
Test/TestAll.py
Test/TinyLangevin.py
Test/Trajectories.py
Test/Trajectories_ase.py
Test/Verlet.py
Test/Verlet_OpenKIM.py
Test/Verlet_legacymass.py
Test/ase_emt.py
Test/potResults.py
Test/ptm.py
Test/test_reproducible.py
Test/Timing/BigTiming.py
Test/Timing/MonteCarloTiming.py
Test/Timing/Morse.py
Test/Timing/OfficialTiming.py
Test/Timing/OpenKIM_MemLeak.py
Test/Timing/OpenKIM_ParTiming.py
Test/Timing/OpenKIM_Profiling.py
Test/Timing/ParallelTiming.py
Test/Timing/ThreadForceTiming.py
Test/Timing/Timing.py
Test/Timing/TimingEMT2013.py
Test/Timing/TimingLangevin.py
Test/Timing/TimingVerlet.py
Test/Timing/Timing_OpenKIM.py
Test/parallel/Force1D.py
Test/parallel/__init__.py
Test/parallel/ase_before_asap.py
Test/parallel/autodistribution.py
Test/parallel/bundleTrajPreserveZ.py
Test/parallel/emptyNode.py
Test/parallel/longMelting.py
Test/parallel/makeparallel.py
Test/parallel/migration.py
Test/parallel/moveatoms.py
Test/parallel/moveatomsLJ.py
Test/parallel/parallelBundleTrajectories.py
Test/parallel/parallelChangeConstraints.py
Test/parallel/parallelConstraints.py
Test/parallel/parallelDeleteAtoms.py
Test/parallel/parallelFIRE.py
Test/parallel/parallelFixatomTemperature.py
Test/parallel/parallelFixatomTrajectory.py
Test/parallel/parallelLangevin.py
Test/parallel/parallelLennardJones.py
Test/parallel/parallelLocalStructure.py
Test/parallel/parallelLongVerlet.py
Test/parallel/parallelNPT.py
Test/parallel/parallelNeighborLocator.py
Test/parallel/parallelOpenKIM_ArLJ.py
Test/parallel/parallelOpenKIM_EMT.py
Test/parallel/parallelOpenKIM_MultiNbList.py
Test/parallel/parallelPBC.py
Test/parallel/parallelPBC2.py
Test/parallel/parallelPTM.py
Test/parallel/parallelPotentials.pickle
Test/parallel/parallelPotentials.py
Test/parallel/parallelPrimiPlot.py
Test/parallel/parallelRDF.py
Test/parallel/parallelSafeNbList.py
Test/parallel/parallelStress.py
Test/parallel/parallelTrajectories.py
Test/parallel/parallelVelocityDistribution.py
Test/parallel/parallelVerlet.py
Test/parallel/simplempi.py
Test/parallel/splitBundleTrajectories.py
Tools/CNA.cpp
Tools/CNA.h
Tools/CoordinationNumbers.cpp
Tools/CoordinationNumbers.h
Tools/FullCNA.cpp
Tools/FullCNA.h
Tools/GetNeighborList.cpp
Tools/GetNeighborList.h
Tools/RawRadialDistribution.cpp
Tools/RawRadialDistribution.h
Tools/SecondaryNeighborLocator.cpp
Tools/SecondaryNeighborLocator.h
asap3.egg-info/PKG-INFO
asap3.egg-info/SOURCES.txt
asap3.egg-info/dependency_links.txt
asap3.egg-info/top_level.txt
scripts/asap-qsub
scripts/asap-sbatch
test/test_reproducible.py