LICENSE
MANIFEST.in
Makefile
README.rst
compile-niflheim.sh
depend.CHANGES
makefile-Darwin-x86_64
makefile-Linux-x86_64-gnu
makefile-Linux-x86_64-intel
makefile-Nifl7_broadwell_el8_foss
makefile-Nifl7_broadwell_el8_intel
makefile-Nifl7_epyc9004_foss
makefile-Nifl7_epyc9004_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_el8_foss
makefile-Nifl7_skylake_el8_intel
makefile-Niflheim7
makefile-Niflheim7-gcc
makefile-Niflheim7-gcc-mkl
makefile-default
makefile-local
makefile-local-gcc-svml
pyproject.toml
recordversion.py
setup.py
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.cpp
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/cli.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.egg-info/PKG-INFO
Python/asap3.egg-info/SOURCES.txt
Python/asap3.egg-info/dependency_links.txt
Python/asap3.egg-info/entry_points.txt
Python/asap3.egg-info/requires.txt
Python/asap3.egg-info/top_level.txt
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/NeighborLocators.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/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/Tools/ParameterOptimization/Rasmus2011/ErrorFunction.py
Python/asap3/Tools/ParameterOptimization/Rasmus2011/MinAlgorithm.py
Python/asap3/Tools/ParameterOptimization/Rasmus2011/QuantityCalculatorEMT.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/bussi.py
Python/asap3/md/langevin.py
Python/asap3/md/md.py
Python/asap3/md/nose_hoover_chain.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/test/StressModule.py
Python/asap3/test/conftest.py
Python/asap3/test/npt_module.py
Python/asap3/test/nvt_module.py
Python/asap3/test/pytest_markers.py
Python/asap3/test/test_EMT2013_reuse.py
Python/asap3/test/test_FIRE.py
Python/asap3/test/test_Fixatom_temp.py
Python/asap3/test/test_Fixatoms_traj.py
Python/asap3/test/test_LJ_dimer.py
Python/asap3/test/test_LJ_stress.py
Python/asap3/test/test_LennardJones.py
Python/asap3/test/test_ase_emt.py
Python/asap3/test/test_autodistribution.py
Python/asap3/test/test_brenner.py
Python/asap3/test/test_bundle_z.py
Python/asap3/test/test_bundletrajectory.py
Python/asap3/test/test_calc_required.py
Python/asap3/test/test_change_cell.py
Python/asap3/test/test_changeatoms.py
Python/asap3/test/test_changecalc.py
Python/asap3/test/test_changeconstraint.py
Python/asap3/test/test_changeperiodic.py
Python/asap3/test/test_constraint_in_traj.py
Python/asap3/test/test_constraints.py
Python/asap3/test/test_coordination.py
Python/asap3/test/test_dislocation.py
Python/asap3/test/test_empty_node.py
Python/asap3/test/test_exception.py
Python/asap3/test/test_filter.py
Python/asap3/test/test_force_1D.py
Python/asap3/test/test_langevin_COM.py
Python/asap3/test/test_langevin_seed.py
Python/asap3/test/test_largeshear.py
Python/asap3/test/test_lattice.py
Python/asap3/test/test_localstructure.py
Python/asap3/test/test_longverlet.py
Python/asap3/test/test_mc_optim.py
Python/asap3/test/test_memory_usage.py
Python/asap3/test/test_morse.py
Python/asap3/test/test_mpi_as_gpaw.py
Python/asap3/test/test_nb_querypoint.py
Python/asap3/test/test_nbl_small.py
Python/asap3/test/test_nblocator.py
Python/asap3/test/test_nlb.py
Python/asap3/test/test_no_MI_lefthanded.py
Python/asap3/test/test_nointerference.py
Python/asap3/test/test_notimplemented.py
Python/asap3/test/test_npt_berendsen.py
Python/asap3/test/test_npt_isotropic_mtk.py
Python/asap3/test/test_npt_mtk.py
Python/asap3/test/test_nvt_andersen.py
Python/asap3/test/test_nvt_ase_langevin.py
Python/asap3/test/test_nvt_berendsen.py
Python/asap3/test/test_nvt_bussi.py
Python/asap3/test/test_nvt_langevin.py
Python/asap3/test/test_nvt_nosehoover.py
Python/asap3/test/test_nvt_oldnpt.py
Python/asap3/test/test_openkim.py
Python/asap3/test/test_par_delete_atoms.py
Python/asap3/test/test_par_nbl.py
Python/asap3/test/test_par_safe_nbl.py
Python/asap3/test/test_pbc.py
Python/asap3/test/test_pbc_wrap.py
Python/asap3/test/test_potentials.py
Python/asap3/test/test_potentials_par.py
Python/asap3/test/test_ptm.py
Python/asap3/test/test_ptm_small.py
Python/asap3/test/test_quick_LJ.py
Python/asap3/test/test_raw_rdf.py
Python/asap3/test/test_rdf.py
Python/asap3/test/test_reproducible.py
Python/asap3/test/test_simplempi.py
Python/asap3/test/test_size_consistent.py
Python/asap3/test/test_special_emt.py
Python/asap3/test/test_split_bundletraj.py
Python/asap3/test/test_std_param_provider.py
Python/asap3/test/test_strain_filter.py
Python/asap3/test/test_stress.py
Python/asap3/test/test_velocitydistribution.py
Python/asap3/test/test_verlet.py
Python/asap3/test/testdata/SpecialEMT.pickle
Python/asap3/test/testdata/Verlet.pickle
Python/asap3/test/testdata/parallelPotentials.pickle
Python/asap3/test/testdata/potResults.json
Python/asap3/test/testdata/test_reproducible_in.pickle
Python/asap3/test/testdata/test_reproducible_results.pickle
Python/asap3/visualize/__init__.py
Python/asap3/visualize/colortable.py
Python/asap3/visualize/fieldplotter.py
Python/asap3/visualize/primiplotter.py
Test/BrennerStress.py
Test/EMTleak.py
Test/FieldPlotter.py
Test/Hydrocarbons.py
Test/OpenKIM_AllModels.py
Test/OpenKIM_EMT_GitLab_CI.py
Test/OpenKIM_modelname.py
Test/TestAll.py
Test/Trajectories.py
Test/Trajectories_ase.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/__init__.py
Test/parallel/ase_before_asap.py
Test/parallel/longMelting.py
Test/parallel/makeparallel.py
Test/parallel/migration.py
Test/parallel/parallelNPT.py
Test/parallel/parallelPrimiPlot.py
Test/parallel/parallelTrajectories.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
scripts/asap-sbatch