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  • dspawpy.analysis package
    • Submodules
    • dspawpy.analysis.aimdtools module
      • MSD
        • MSD.run()
      • RDF
        • RDF.get_coordination_number()
        • RDF.get_one_rdf()
        • RDF.get_rdf()
      • RMSD
        • RMSD.run()
      • get_lagtime_msd()
      • get_lagtime_rmsd()
      • get_rs_rdfs()
      • plot_msd()
      • plot_rdf()
      • plot_rmsd()
    • dspawpy.analysis.vacf module
      • mirror()
      • norm_int()
      • pad_zeros()
      • pdos()
      • slicetake()
      • sum()
      • vacf()
      • welch()
  • dspawpy.diffusion package
    • Submodules
    • dspawpy.diffusion.neb module
      • NEB
        • NEB.idpp_interpolate()
        • NEB.linear_interpolate()
      • write_neb_structures()
    • dspawpy.diffusion.nebtools module
      • get_distance()
      • get_neb_subfolders()
      • plot_barrier()
      • plot_barrier_old()
      • plot_neb_converge()
      • printef()
      • restart()
      • set_pbc()
      • summary()
      • write_json_chain()
      • write_movie_json()
      • write_xyz()
      • write_xyz_chain()
    • dspawpy.diffusion.pathfinder module
      • IDPPSolver
        • IDPPSolver.from_endpoints()
        • IDPPSolver.get_unit_vector()
        • IDPPSolver.run()
  • dspawpy.io package
    • Submodules
    • dspawpy.io.read module
      • get_band_data()
      • get_dos_data()
      • get_ele_from_h5()
      • get_lines_without_comment()
      • get_phonon_band_data()
      • get_phonon_dos_data()
      • get_sinfo()
      • load_h5()
      • load_h5_todict()
      • pel_from_as()
    • dspawpy.io.structure module
      • build_Structures_from_datafile()
      • convert()
      • read()
      • write()
    • dspawpy.io.utils module
      • Formula
      • IdealGasThermo
        • IdealGasThermo.get_ZPE_correction()
        • IdealGasThermo.get_enthalpy()
        • IdealGasThermo.get_entropy()
        • IdealGasThermo.get_gibbs_energy()
      • count_tree()
      • d_band()
      • eles2masses()
      • getTSads()
      • getTSgas()
      • getZPE()
      • get_absfile()
      • get_ma()
      • iofunction
      • label_to_symbol()
      • parse()
      • parse2()
      • reader()
      • string2symbols()
      • strip_number()
    • dspawpy.io.write module
      • to_file()
      • write_VESTA()
      • write_delta_rho_vesta()
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