pymatgen.io namespace

Subpackages

• pymatgen.io.abinit package
  • Subpackages
  • Submodules
    • pymatgen.io.abinit.abiobjects module
      • AbivarAble
        • AbivarAble.to_abivars()
      • Constraints
        • Constraints.to_abivars()
      • Electrons
        • Electrons.as_dict()
        • Electrons.from_dict()
        • Electrons.nspden
        • Electrons.nspinor
        • Electrons.nsppol
        • Electrons.to_abivars()
      • ElectronsAlgorithm
        • ElectronsAlgorithm.as_dict()
        • ElectronsAlgorithm.from_dict()
        • ElectronsAlgorithm.to_abivars()
      • ExcHamiltonian
        • ExcHamiltonian.inclvkb
        • ExcHamiltonian.to_abivars()
        • ExcHamiltonian.use_cg
        • ExcHamiltonian.use_direct_diago
        • ExcHamiltonian.use_haydock
      • HilbertTransform
        • HilbertTransform.to_abivars()
      • KSampling
        • KSampling.as_dict()
        • KSampling.automatic_density()
        • KSampling.explicit_path()
        • KSampling.from_dict()
        • KSampling.gamma_centered()
        • KSampling.gamma_only()
        • KSampling.is_homogeneous
        • KSampling.monkhorst()
        • KSampling.monkhorst_automatic()
        • KSampling.path_from_structure()
        • KSampling.to_abivars()
      • KSamplingModes
        • KSamplingModes.automatic
        • KSamplingModes.monkhorst
        • KSamplingModes.path
      • ModelDielectricFunction
        • ModelDielectricFunction.to_abivars()
      • PPModel
        • PPModel.as_dict()
        • PPModel.as_ppmodel()
        • PPModel.from_dict()
        • PPModel.get_noppmodel()
        • PPModel.to_abivars()
      • PPModelModes
        • PPModelModes.farid
        • PPModelModes.godby
        • PPModelModes.hybersten
        • PPModelModes.linden
        • PPModelModes.noppmodel
      • RelaxationMethod
        • RelaxationMethod.IONMOV_DEFAULT
        • RelaxationMethod.OPTCELL_DEFAULT
        • RelaxationMethod.as_dict()
        • RelaxationMethod.atoms_and_cell()
        • RelaxationMethod.atoms_only()
        • RelaxationMethod.from_dict()
        • RelaxationMethod.move_atoms
        • RelaxationMethod.move_cell
        • RelaxationMethod.to_abivars()
      • Screening
        • Screening.to_abivars()
        • Screening.use_hilbert
      • SelfEnergy
        • SelfEnergy.gwcalctyp
        • SelfEnergy.symsigma
        • SelfEnergy.to_abivars()
        • SelfEnergy.use_ppmodel
      • Smearing
        • Smearing.as_dict()
        • Smearing.as_smearing()
        • Smearing.from_dict()
        • Smearing.mode
        • Smearing.nosmearing()
        • Smearing.to_abivars()
      • SpinMode
        • SpinMode.as_dict()
        • SpinMode.as_spinmode()
        • SpinMode.from_dict()
        • SpinMode.to_abivars()
      • contract()
      • lattice_from_abivars()
      • species_by_znucl()
      • structure_from_abivars()
      • structure_to_abivars()
    • pymatgen.io.abinit.abitimer module
      • AbinitTimer
        • AbinitTimer.cpuwall_histogram()
        • AbinitTimer.get_dataframe()
        • AbinitTimer.get_section()
        • AbinitTimer.get_values()
        • AbinitTimer.names_and_values()
        • AbinitTimer.ncpus
        • AbinitTimer.order_sections()
        • AbinitTimer.pie()
        • AbinitTimer.scatter_hist()
        • AbinitTimer.sum_sections()
        • AbinitTimer.to_csv()
        • AbinitTimer.to_table()
        • AbinitTimer.totable()
      • AbinitTimerParser
        • AbinitTimerParser.BEGIN_TAG
        • AbinitTimerParser.END_TAG
        • AbinitTimerParser.Error
        • AbinitTimerParser.filenames
        • AbinitTimerParser.get_sections()
        • AbinitTimerParser.parse()
        • AbinitTimerParser.pefficiency()
        • AbinitTimerParser.plot_all()
        • AbinitTimerParser.plot_efficiency()
        • AbinitTimerParser.plot_pie()
        • AbinitTimerParser.plot_stacked_hist()
        • AbinitTimerParser.section_names()
        • AbinitTimerParser.summarize()
        • AbinitTimerParser.timers()
        • AbinitTimerParser.walk()
      • AbinitTimerParserError
      • AbinitTimerSection
        • AbinitTimerSection.FIELDS
        • AbinitTimerSection.NUMERIC_FIELDS
        • AbinitTimerSection.STR_FIELDS
        • AbinitTimerSection.fake()
        • AbinitTimerSection.to_csvline()
        • AbinitTimerSection.to_dict()
        • AbinitTimerSection.to_tuple()
      • ParallelEfficiency
        • ParallelEfficiency.bad_sections()
        • ParallelEfficiency.good_sections()
        • ParallelEfficiency.totable()
      • alternate()
    • pymatgen.io.abinit.inputs module
      • AbstractInput
        • AbstractInput.deepcopy()
        • AbstractInput.pop_vars()
        • AbstractInput.remove_vars()
        • AbstractInput.set_vars()
        • AbstractInput.set_vars_ifnotin()
        • AbstractInput.to_string()
        • AbstractInput.vars
        • AbstractInput.write()
      • BasicAbinitInput
        • BasicAbinitInput.Error
        • BasicAbinitInput.add_abiobjects()
        • BasicAbinitInput.as_dict()
        • BasicAbinitInput.comment
        • BasicAbinitInput.from_dict()
        • BasicAbinitInput.isnc
        • BasicAbinitInput.ispaw
        • BasicAbinitInput.new_with_vars()
        • BasicAbinitInput.pop_irdvars()
        • BasicAbinitInput.pop_tolerances()
        • BasicAbinitInput.pseudos
        • BasicAbinitInput.set_comment()
        • BasicAbinitInput.set_gamma_sampling()
        • BasicAbinitInput.set_kmesh()
        • BasicAbinitInput.set_kpath()
        • BasicAbinitInput.set_spin_mode()
        • BasicAbinitInput.set_structure()
        • BasicAbinitInput.structure
        • BasicAbinitInput.to_string()
        • BasicAbinitInput.vars
      • BasicAbinitInputError
      • BasicMultiDataset
        • BasicMultiDataset.Error
        • BasicMultiDataset.addnew_from()
        • BasicMultiDataset.append()
        • BasicMultiDataset.deepcopy()
        • BasicMultiDataset.extend()
        • BasicMultiDataset.from_inputs()
        • BasicMultiDataset.has_same_structures
        • BasicMultiDataset.isnc
        • BasicMultiDataset.ispaw
        • BasicMultiDataset.ndtset
        • BasicMultiDataset.pseudos
        • BasicMultiDataset.replicate_input()
        • BasicMultiDataset.split_datasets()
        • BasicMultiDataset.to_string()
        • BasicMultiDataset.write()
      • ShiftMode
        • ShiftMode.GammaCentered
        • ShiftMode.MonkhorstPack
        • ShiftMode.OneSymmetric
        • ShiftMode.Symmetric
        • ShiftMode.from_object()
      • as_structure()
      • calc_shiftk()
      • ebands_input()
      • gs_input()
      • ion_ioncell_relax_input()
      • num_valence_electrons()
    • pymatgen.io.abinit.netcdf module
      • ETSF_Reader
        • ETSF_Reader.chemical_symbols()
        • ETSF_Reader.read_abinit_hdr()
        • ETSF_Reader.read_abinit_xcfunc()
        • ETSF_Reader.read_structure()
        • ETSF_Reader.typeidx_from_symbol()
      • NO_DEFAULT
      • NetcdfReader
        • NetcdfReader.Error
        • NetcdfReader.close()
        • NetcdfReader.print_tree()
        • NetcdfReader.read_dimvalue()
        • NetcdfReader.read_keys()
        • NetcdfReader.read_value()
        • NetcdfReader.read_variable()
        • NetcdfReader.read_varnames()
        • NetcdfReader.walk_tree()
      • as_etsfreader()
      • as_ncreader()
      • structure_from_ncdata()
    • pymatgen.io.abinit.pseudos module
      • Pseudo
        • Pseudo.Z
        • Pseudo.Z_val
        • Pseudo.as_dict()
        • Pseudo.as_pseudo()
        • Pseudo.as_tmpfile()
        • Pseudo.basename
        • Pseudo.compute_md5()
        • Pseudo.djrepo_path
        • Pseudo.element
        • Pseudo.filepath
        • Pseudo.from_dict()
        • Pseudo.from_file()
        • Pseudo.has_dojo_report
        • Pseudo.has_hints
        • Pseudo.hint_for_accuracy()
        • Pseudo.isnc
        • Pseudo.ispaw
        • Pseudo.l_local
        • Pseudo.l_max
        • Pseudo.md5()
        • Pseudo.open_pspsfile()
        • Pseudo.summary
        • Pseudo.supports_soc
        • Pseudo.symbol
        • Pseudo.to_string()
        • Pseudo.type
      • PseudoTable
        • PseudoTable.all_combinations_for_elements()
        • PseudoTable.allnc
        • PseudoTable.allpaw
        • PseudoTable.as_dict()
        • PseudoTable.as_table()
        • PseudoTable.from_dict()
        • PseudoTable.from_dir()
        • PseudoTable.get_pseudos_for_structure()
        • PseudoTable.is_complete()
        • PseudoTable.print_table()
        • PseudoTable.pseudo_with_symbol()
        • PseudoTable.pseudos_with_symbols()
        • PseudoTable.select()
        • PseudoTable.select_family()
        • PseudoTable.select_rows()
        • PseudoTable.select_symbols()
        • PseudoTable.sort_by_z()
        • PseudoTable.sorted()
        • PseudoTable.to_table()
        • PseudoTable.with_dojo_report()
        • PseudoTable.zlist
    • pymatgen.io.abinit.variable module
      • InputVariable
        • InputVariable.basename
        • InputVariable.dataset
        • InputVariable.format_list()
        • InputVariable.format_list2d()
        • InputVariable.format_scalar()
        • InputVariable.get_value()
        • InputVariable.name
        • InputVariable.units
  • Module contents
• pymatgen.io.cp2k package
  • Subpackages
  • Submodules
    • pymatgen.io.cp2k.inputs module
      • BrokenSymmetry
        • BrokenSymmetry.from_el()
      • Cell
      • Coord
      • Cp2kInput
        • Cp2kInput.from_file()
        • Cp2kInput.from_lines()
        • Cp2kInput.from_string()
        • Cp2kInput.get_string()
        • Cp2kInput.write_file()
      • Davidson
      • Dft
      • DftPlusU
      • Diagonalization
      • E_Density_Cube
      • ForceEval
      • Global
      • Keyword
        • Keyword.as_dict()
        • Keyword.from_dict()
        • Keyword.from_string()
        • Keyword.get_string()
        • Keyword.verbosity()
      • KeywordList
        • KeywordList.append()
        • KeywordList.extend()
        • KeywordList.get_string()
        • KeywordList.verbosity()
      • Kind
      • Kpoints
        • Kpoints.from_kpoints()
      • LDOS
      • MO_Cubes
      • Mgrid
      • OrbitalTransformation
      • PBE
      • PDOS
      • QS
      • Scf
      • Section
        • Section.add()
        • Section.by_path()
        • Section.check()
        • Section.get()
        • Section.get_keyword()
        • Section.get_section()
        • Section.get_string()
        • Section.inc()
        • Section.insert()
        • Section.required_keywords
        • Section.required_sections
        • Section.safeset()
        • Section.set()
        • Section.silence()
        • Section.unset()
        • Section.update()
        • Section.verbosity()
      • SectionList
        • SectionList.append()
        • SectionList.extend()
        • SectionList.get()
        • SectionList.get_string()
        • SectionList.verbosity()
      • Smear
      • Subsys
      • V_Hartree_Cube
      • Xc_Functional
    • pymatgen.io.cp2k.outputs module
      • Cp2kOutput
        • Cp2kOutput.as_dict()
        • Cp2kOutput.calculation_type
        • Cp2kOutput.completed
        • Cp2kOutput.convergence()
        • Cp2kOutput.cp2k_version
        • Cp2kOutput.is_hubbard
        • Cp2kOutput.is_metal
        • Cp2kOutput.is_molecule
        • Cp2kOutput.num_warnings
        • Cp2kOutput.parse_atomic_kind_info()
        • Cp2kOutput.parse_cell_params()
        • Cp2kOutput.parse_cp2k_params()
        • Cp2kOutput.parse_dft_params()
        • Cp2kOutput.parse_dos()
        • Cp2kOutput.parse_energies()
        • Cp2kOutput.parse_files()
        • Cp2kOutput.parse_forces()
        • Cp2kOutput.parse_global_params()
        • Cp2kOutput.parse_hirshfeld()
        • Cp2kOutput.parse_homo_lumo()
        • Cp2kOutput.parse_initial_structure()
        • Cp2kOutput.parse_input()
        • Cp2kOutput.parse_ionic_steps()
        • Cp2kOutput.parse_mo_eigenvalues()
        • Cp2kOutput.parse_mulliken()
        • Cp2kOutput.parse_opt_steps()
        • Cp2kOutput.parse_overlap_condition()
        • Cp2kOutput.parse_plus_u_params()
        • Cp2kOutput.parse_qs_params()
        • Cp2kOutput.parse_scf_opt()
        • Cp2kOutput.parse_scf_params()
        • Cp2kOutput.parse_stresses()
        • Cp2kOutput.parse_structures()
        • Cp2kOutput.parse_timing()
        • Cp2kOutput.parse_total_numbers()
        • Cp2kOutput.project_name
        • Cp2kOutput.ran_successfully()
        • Cp2kOutput.read_pattern()
        • Cp2kOutput.read_table_pattern()
        • Cp2kOutput.run_type
        • Cp2kOutput.spin_polarized
      • parse_dos()
      • parse_energy_file()
    • pymatgen.io.cp2k.sets module
      • CellOptSet
      • Cp2kInputSet
        • Cp2kInputSet.create_subsys()
        • Cp2kInputSet.print_forces()
      • DftSet
        • DftSet.activate_fast_minimization()
        • DftSet.activate_hybrid()
        • DftSet.activate_motion()
        • DftSet.activate_nonperiodic()
        • DftSet.activate_robust_minimization()
        • DftSet.activate_very_strict_minimization()
        • DftSet.modify_dft_print_iters()
        • DftSet.print_e_density()
        • DftSet.print_hartree_potential()
        • DftSet.print_ldos()
        • DftSet.print_mo()
        • DftSet.print_mo_cubes()
        • DftSet.print_pdos()
        • DftSet.set_charge()
      • HybridCellOptSet
      • HybridRelaxSet
      • HybridStaticSet
      • RelaxSet
      • StaticSet
    • pymatgen.io.cp2k.utils module
      • get_aux_basis()
      • get_basis_and_potential()
      • get_cutoff_from_basis()
      • get_truncated_coulomb_cutoff()
      • get_unique_site_indices()
      • get_xc_functionals()
      • natural_keys()
  • Module contents
• pymatgen.io.exciting package
  • Subpackages
  • Submodules
    • pymatgen.io.exciting.inputs module
      • ExcitingInput
        • ExcitingInput.structure
        • ExcitingInput.title
        • ExcitingInput.lockxyz
        • ExcitingInput.bohr2ang
        • ExcitingInput.from_file()
        • ExcitingInput.from_string()
        • ExcitingInput.lockxyz
        • ExcitingInput.write_etree()
        • ExcitingInput.write_file()
        • ExcitingInput.write_string()
  • Module contents
• pymatgen.io.feff package
  • Subpackages
  • Submodules
    • pymatgen.io.feff.inputs module
      • Atoms
        • Atoms.atoms_string_from_file()
        • Atoms.cluster
        • Atoms.cluster_from_file()
        • Atoms.get_lines()
        • Atoms.write_file()
      • FeffParserError
      • Header
        • Header.formula
        • Header.from_cif_file()
        • Header.from_file()
        • Header.from_string()
        • Header.header_string_from_file()
        • Header.structure_symmetry
        • Header.write_file()
      • Paths
        • Paths.write_file()
      • Potential
        • Potential.pot_dict_from_string()
        • Potential.pot_string_from_file()
        • Potential.write_file()
      • Tags
        • Tags.as_dict()
        • Tags.diff()
        • Tags.from_dict()
        • Tags.from_file()
        • Tags.get_string()
        • Tags.proc_val()
        • Tags.write_file()
      • get_absorbing_atom_symbol_index()
      • get_atom_map()
    • pymatgen.io.feff.outputs module
      • Eels
        • Eels.as_dict()
        • Eels.atomic_background
        • Eels.energies
        • Eels.fine_structure
        • Eels.from_file()
        • Eels.total_spectrum
      • LDos
        • LDos.charge_transfer_from_file()
        • LDos.charge_transfer_to_string()
        • LDos.from_file()
      • Xmu
        • Xmu.as_dict()
        • Xmu.calc
        • Xmu.chi
        • Xmu.e_fermi
        • Xmu.edge
        • Xmu.energies
        • Xmu.from_file()
        • Xmu.material_formula
        • Xmu.mu
        • Xmu.mu0
        • Xmu.relative_energies
        • Xmu.source
        • Xmu.wavenumber
    • pymatgen.io.feff.sets module
      • AbstractFeffInputSet
        • AbstractFeffInputSet.all_input()
        • AbstractFeffInputSet.atoms
        • AbstractFeffInputSet.header()
        • AbstractFeffInputSet.potential
        • AbstractFeffInputSet.tags
        • AbstractFeffInputSet.write_input()
      • FEFFDictSet
        • FEFFDictSet.atoms
        • FEFFDictSet.from_directory()
        • FEFFDictSet.header()
        • FEFFDictSet.potential
        • FEFFDictSet.tags
      • MPEELSDictSet
      • MPELNESSet
        • MPELNESSet.CONFIG
      • MPEXAFSSet
        • MPEXAFSSet.CONFIG
      • MPEXELFSSet
        • MPEXELFSSet.CONFIG
      • MPXANESSet
        • MPXANESSet.CONFIG
  • Module contents
• pymatgen.io.lammps package
  • Subpackages
  • Submodules
    • pymatgen.io.lammps.data module
      • CombinedData
        • CombinedData.as_lammpsdata()
        • CombinedData.disassemble()
        • CombinedData.from_ff_and_topologies()
        • CombinedData.from_files()
        • CombinedData.from_lammpsdata()
        • CombinedData.from_structure()
        • CombinedData.get_string()
        • CombinedData.parse_xyz()
        • CombinedData.structure
      • ForceField
        • ForceField.masses
        • ForceField.force_field
        • ForceField.maps
        • ForceField.from_dict()
        • ForceField.from_file()
        • ForceField.to_file()
      • LammpsBox
        • LammpsBox.get_box_shift()
        • LammpsBox.get_string()
        • LammpsBox.to_lattice()
        • LammpsBox.volume
      • LammpsData
        • LammpsData.disassemble()
        • LammpsData.from_ff_and_topologies()
        • LammpsData.from_file()
        • LammpsData.from_structure()
        • LammpsData.get_string()
        • LammpsData.structure
        • LammpsData.write_file()
      • Topology
        • Topology.from_bonding()
      • lattice_2_lmpbox()
    • pymatgen.io.lammps.inputs module
      • LammpsRun
        • LammpsRun.md()
        • LammpsRun.template_dir
        • LammpsRun.write_inputs()
      • LammpsTemplateGen
        • LammpsTemplateGen.get_input_set()
    • pymatgen.io.lammps.outputs module
      • LammpsDump
        • LammpsDump.as_dict()
        • LammpsDump.from_dict()
        • LammpsDump.from_string()
      • parse_lammps_dumps()
      • parse_lammps_log()
    • pymatgen.io.lammps.utils module
      • LammpsRunner
        • LammpsRunner.run()
      • Polymer
  • Module contents
• pymatgen.io.lobster package
  • Subpackages
  • Submodules
    • pymatgen.io.lobster.inputs module
      • Lobsterin
        • Lobsterin.AVAILABLEKEYWORDS
        • Lobsterin.BOOLEANKEYWORDS
        • Lobsterin.FLOATKEYWORDS
        • Lobsterin.LISTKEYWORDS
        • Lobsterin.STRINGKEYWORDS
        • Lobsterin.as_dict()
        • Lobsterin.diff()
        • Lobsterin.from_dict()
        • Lobsterin.from_file()
        • Lobsterin.get_all_possible_basis_functions()
        • Lobsterin.get_basis()
        • Lobsterin.standard_calculations_from_vasp_files()
        • Lobsterin.write_INCAR()
        • Lobsterin.write_KPOINTS()
        • Lobsterin.write_POSCAR_with_standard_primitive()
        • Lobsterin.write_lobsterin()
      • get_all_possible_basis_combinations()
    • pymatgen.io.lobster.lobsterenv module
      • LobsterLightStructureEnvironments
        • LobsterLightStructureEnvironments.as_dict()
        • LobsterLightStructureEnvironments.from_Lobster()
        • LobsterLightStructureEnvironments.uniquely_determines_coordination_environments
      • LobsterNeighbors
        • LobsterNeighbors.get_anion_types()
        • LobsterNeighbors.get_info_cohps_to_neighbors()
        • LobsterNeighbors.get_info_icohps_between_neighbors()
        • LobsterNeighbors.get_info_icohps_to_neighbors()
        • LobsterNeighbors.get_light_structure_environment()
        • LobsterNeighbors.get_nn_info()
        • LobsterNeighbors.molecules_allowed
        • LobsterNeighbors.plot_cohps_of_neighbors()
        • LobsterNeighbors.structures_allowed
    • pymatgen.io.lobster.outputs module
      • Bandoverlaps
        • Bandoverlaps.has_good_quality_check_occupied_bands()
        • Bandoverlaps.has_good_quality_maxDeviation()
      • Charge
        • Charge.get_structure_with_charges()
      • Cohpcar
      • Doscar
        • Doscar.completedos
        • Doscar.pdos
        • Doscar.tdos
        • Doscar.energies
        • Doscar.tdensities
        • Doscar.energies
        • Doscar.energies
        • Doscar.is_spin_polarized
        • Doscar.completedos
        • Doscar.energies
        • Doscar.is_spin_polarized
        • Doscar.itdensities
        • Doscar.pdos
        • Doscar.tdensities
        • Doscar.tdos
      • Fatband
        • Fatband.get_bandstructure()
      • Grosspop
        • Grosspop.get_structure_with_total_grosspop()
      • Icohplist
        • Icohplist.icohpcollection
        • Icohplist.icohplist
      • Lobsterout
        • Lobsterout.get_doc()
      • MadelungEnergies
      • SitePotential
        • SitePotential.get_structure_with_site_potentials()
      • Wavefunction
        • Wavefunction.get_volumetricdata_density()
        • Wavefunction.get_volumetricdata_imaginary()
        • Wavefunction.get_volumetricdata_real()
        • Wavefunction.set_volumetric_data()
        • Wavefunction.write_file()
  • Module contents
• pymatgen.io.qchem package
  • Subpackages
  • Submodules
    • pymatgen.io.qchem.inputs module
      • QCInput
        • QCInput.find_sections()
        • QCInput.from_file()
        • QCInput.from_multi_jobs_file()
        • QCInput.from_string()
        • QCInput.geom_opt_template()
        • QCInput.get_string()
        • QCInput.molecule_template()
        • QCInput.multi_job_string()
        • QCInput.nbo_template()
        • QCInput.opt_template()
        • QCInput.pcm_template()
        • QCInput.plots_template()
        • QCInput.read_geom_opt()
        • QCInput.read_molecule()
        • QCInput.read_nbo()
        • QCInput.read_opt()
        • QCInput.read_pcm()
        • QCInput.read_plots()
        • QCInput.read_rem()
        • QCInput.read_scan()
        • QCInput.read_smx()
        • QCInput.read_solvent()
        • QCInput.read_vdw()
        • QCInput.rem_template()
        • QCInput.scan_template()
        • QCInput.smx_template()
        • QCInput.solvent_template()
        • QCInput.van_der_waals_template()
        • QCInput.write_multi_job_file()
    • pymatgen.io.qchem.outputs module
      • QCOutput
        • QCOutput.as_dict()
        • QCOutput.multiple_outputs_from_file()
      • check_for_structure_changes()
      • get_percentage()
      • jump_to_header()
      • nbo_parser()
      • parse_hybridization_character()
      • parse_natural_populations()
      • parse_perturbation_energy()
      • z_int()
    • pymatgen.io.qchem.sets module
      • ForceSet
      • FreqSet
      • OptSet
      • PESScanSet
      • QChemDictSet
        • QChemDictSet.write()
      • SinglePointSet
      • TransitionStateSet
    • pymatgen.io.qchem.utils module
      • lower_and_check_unique()
      • process_parsed_coords()
      • process_parsed_fock_matrix()
      • read_matrix_pattern()
      • read_pattern()
      • read_table_pattern()
  • Module contents
• pymatgen.io.vasp package
  • Subpackages
  • Submodules
    • pymatgen.io.vasp.help module
      • VaspDoc
        • VaspDoc.get_help()
        • VaspDoc.get_incar_tags()
        • VaspDoc.print_help()
        • VaspDoc.print_jupyter_help()
    • pymatgen.io.vasp.inputs module
      • BadIncarWarning
      • Incar
        • Incar.as_dict()
        • Incar.check_params()
        • Incar.diff()
        • Incar.from_dict()
        • Incar.from_file()
        • Incar.from_string()
        • Incar.get_string()
        • Incar.proc_val()
        • Incar.write_file()
      • Kpoints
        • Kpoints.as_dict()
        • Kpoints.automatic()
        • Kpoints.automatic_density()
        • Kpoints.automatic_density_by_lengths()
        • Kpoints.automatic_density_by_vol()
        • Kpoints.automatic_gamma_density()
        • Kpoints.automatic_linemode()
        • Kpoints.from_dict()
        • Kpoints.from_file()
        • Kpoints.from_string()
        • Kpoints.gamma_automatic()
        • Kpoints.monkhorst_automatic()
        • Kpoints.style
        • Kpoints.supported_modes
        • Kpoints.write_file()
      • Kpoints_supported_modes
        • Kpoints_supported_modes.Automatic
        • Kpoints_supported_modes.Cartesian
        • Kpoints_supported_modes.Gamma
        • Kpoints_supported_modes.Line_mode
        • Kpoints_supported_modes.Monkhorst
        • Kpoints_supported_modes.Reciprocal
        • Kpoints_supported_modes.from_string()
      • Orbital
        • Orbital.E
        • Orbital.j
        • Orbital.l
        • Orbital.n
        • Orbital.occ
      • OrbitalDescription
        • OrbitalDescription.E
        • OrbitalDescription.Rcut
        • OrbitalDescription.Rcut2
        • OrbitalDescription.Type
        • OrbitalDescription.Type2
        • OrbitalDescription.l
      • Poscar
        • Poscar.structure
        • Poscar.comment
        • Poscar.true_names
        • Poscar.selective_dynamics
        • Poscar.velocities
        • Poscar.predictor_corrector
        • Poscar.predictor_corrector_preamble
        • Poscar.temperature
        • Poscar.as_dict()
        • Poscar.from_dict()
        • Poscar.from_file()
        • Poscar.from_string()
        • Poscar.get_string()
        • Poscar.natoms
        • Poscar.predictor_corrector
        • Poscar.selective_dynamics
        • Poscar.set_temperature()
        • Poscar.site_symbols
        • Poscar.velocities
        • Poscar.write_file()
      • Potcar
        • Potcar.FUNCTIONAL_CHOICES
        • Potcar.as_dict()
        • Potcar.from_dict()
        • Potcar.from_file()
        • Potcar.set_symbols()
        • Potcar.spec
        • Potcar.symbols
        • Potcar.write_file()
      • PotcarSingle
        • PotcarSingle.data
        • PotcarSingle.keywords
        • PotcarSingle.atomic_no
        • PotcarSingle.electron_configuration
        • PotcarSingle.element
        • PotcarSingle.from_file()
        • PotcarSingle.from_symbol_and_functional()
        • PotcarSingle.functional
        • PotcarSingle.functional_class
        • PotcarSingle.functional_dir
        • PotcarSingle.functional_tags
        • PotcarSingle.get_potcar_file_hash()
        • PotcarSingle.get_potcar_hash()
        • PotcarSingle.identify_potcar()
        • PotcarSingle.nelectrons
        • PotcarSingle.parse_functions
        • PotcarSingle.potential_type
        • PotcarSingle.symbol
        • PotcarSingle.write_file()
      • UnknownPotcarWarning
      • VaspInput
        • VaspInput.as_dict()
        • VaspInput.from_dict()
        • VaspInput.from_directory()
        • VaspInput.run_vasp()
        • VaspInput.write_input()
    • pymatgen.io.vasp.optics module
      • DielectricFunctionCalculator
        • DielectricFunctionCalculator.cder
        • DielectricFunctionCalculator.cder_imag
        • DielectricFunctionCalculator.cder_real
        • DielectricFunctionCalculator.cshift
        • DielectricFunctionCalculator.deltae
        • DielectricFunctionCalculator.efermi
        • DielectricFunctionCalculator.eigs
        • DielectricFunctionCalculator.from_directory()
        • DielectricFunctionCalculator.from_vasp_objects()
        • DielectricFunctionCalculator.get_epsilon()
        • DielectricFunctionCalculator.ismear
        • DielectricFunctionCalculator.ispin
        • DielectricFunctionCalculator.kweights
        • DielectricFunctionCalculator.nedos
        • DielectricFunctionCalculator.plot_weighted_transition_data()
        • DielectricFunctionCalculator.sigma
        • DielectricFunctionCalculator.volume
      • delta_func()
      • delta_methfessel_paxton()
      • epsilon_imag()
      • get_delta()
      • get_step()
      • kramers_kronig()
      • step_func()
      • step_methfessel_paxton()
    • pymatgen.io.vasp.outputs module
      • BSVasprun
        • BSVasprun.as_dict()
      • Chgcar
        • Chgcar.from_file()
        • Chgcar.net_magnetization
      • Dynmat
        • Dynmat.data
        • Dynmat.get_phonon_frequencies()
        • Dynmat.masses
        • Dynmat.natoms
        • Dynmat.ndisps
        • Dynmat.nspecs
      • Eigenval
        • Eigenval.filename
        • Eigenval.occu_tol
        • Eigenval.ispin
        • Eigenval.nelect
        • Eigenval.nkpt
        • Eigenval.nbands
        • Eigenval.kpoints
        • Eigenval.kpoints_weights
        • Eigenval.eigenvalues
        • Eigenval.eigenvalue_band_properties
      • Elfcar
        • Elfcar.from_file()
        • Elfcar.get_alpha()
      • Locpot
        • Locpot.from_file()
      • Oszicar
        • Oszicar.electronic_steps
        • Oszicar.all_energies
        • Oszicar.as_dict()
        • Oszicar.final_energy
      • Outcar
        • Outcar.magnetization
        • Outcar.chemical_shielding
        • Outcar.unsym_cs_tensor
        • Outcar.cs_g0_contribution
        • Outcar.cs_core_contribution
        • Outcar.efg
        • Outcar.charge
        • Outcar.is_stopped
        • Outcar.run_stats
        • Outcar.elastic_tensor
        • Outcar.drift
        • Outcar.ngf
        • Outcar.efermi
        • Outcar.filename
        • Outcar.final_energy
        • Outcar.final_energy_wo_entrp
        • Outcar.final_fr_energy
        • Outcar.has_onsite_density_matrices
        • Outcar.lcalcpol
        • Outcar.lepsilon
        • Outcar.nelect
        • Outcar.spin
        • Outcar.total_mag
        • Outcar.as_dict()
        • Outcar.frequencies
        • Outcar.read_avg_core_poten()
        • Outcar.read_chemical_shielding()
        • Outcar.read_core_state_eigen()
        • Outcar.read_corrections()
        • Outcar.read_cs_core_contribution()
        • Outcar.read_cs_g0_contribution()
        • Outcar.read_cs_raw_symmetrized_tensors()
        • Outcar.read_elastic_tensor()
        • Outcar.read_electrostatic_potential()
        • Outcar.read_fermi_contact_shift()
        • Outcar.read_freq_dielectric()
        • Outcar.read_igpar()
        • Outcar.read_internal_strain_tensor()
        • Outcar.read_lcalcpol()
        • Outcar.read_lepsilon()
        • Outcar.read_lepsilon_ionic()
        • Outcar.read_neb()
        • Outcar.read_nmr_efg()
        • Outcar.read_nmr_efg_tensor()
        • Outcar.read_onsite_density_matrices()
        • Outcar.read_pattern()
        • Outcar.read_piezo_tensor()
        • Outcar.read_pseudo_zval()
        • Outcar.read_table_pattern()
      • Procar
        • Procar.data
        • Procar.weights
        • Procar.get_occupation()
        • Procar.get_projection_on_elements()
      • UnconvergedVASPWarning
      • VaspParserError
      • Vasprun
        • Vasprun.ionic_steps
        • Vasprun.tdos
        • Vasprun.idos
        • Vasprun.pdos
        • Vasprun.efermi
        • Vasprun.eigenvalues
        • Vasprun.projected_eigenvalues
        • Vasprun.projected_magnetisation
        • Vasprun.other_dielectric
        • Vasprun.nionic_steps
        • Vasprun.force_constants
        • Vasprun.normalmode_eigenvals
        • Vasprun.normalmode_eigenvecs
        • Vasprun.md_data
        • Vasprun.incar
        • Vasprun.parameters
        • Vasprun.kpoints
        • Vasprun.actual_kpoints
        • Vasprun.actual_kpoints_weights
        • Vasprun.atomic_symbols
        • Vasprun.potcar_symbols
        • Vasprun.as_dict()
        • Vasprun.calculate_efermi()
        • Vasprun.complete_dos
        • Vasprun.converged
        • Vasprun.converged_electronic
        • Vasprun.converged_ionic
        • Vasprun.dielectric
        • Vasprun.eigenvalue_band_properties
        • Vasprun.epsilon_ionic
        • Vasprun.epsilon_static
        • Vasprun.epsilon_static_wolfe
        • Vasprun.final_energy
        • Vasprun.get_band_structure()
        • Vasprun.get_computed_entry()
        • Vasprun.get_potcars()
        • Vasprun.get_trajectory()
        • Vasprun.hubbards
        • Vasprun.is_hubbard
        • Vasprun.is_spin
        • Vasprun.optical_absorption_coeff
        • Vasprun.run_type
        • Vasprun.structures
        • Vasprun.update_charge_from_potcar()
        • Vasprun.update_potcar_spec()
      • VolumetricData
        • VolumetricData.structure
        • VolumetricData.ngridpts
        • VolumetricData.copy()
        • VolumetricData.from_hdf5()
        • VolumetricData.get_average_along_axis()
        • VolumetricData.get_axis_grid()
        • VolumetricData.get_integrated_diff()
        • VolumetricData.linear_add()
        • VolumetricData.linear_slice()
        • VolumetricData.parse_file()
        • VolumetricData.spin_data
        • VolumetricData.to_hdf5()
        • VolumetricData.value_at()
        • VolumetricData.write_file()
      • WSWQ
        • WSWQ.nspin
        • WSWQ.nkpoints
        • WSWQ.nbands
        • WSWQ.me_real
        • WSWQ.me_imag
        • WSWQ.data
        • WSWQ.from_file()
        • WSWQ.me_imag
        • WSWQ.me_real
        • WSWQ.nbands
        • WSWQ.nkpoints
        • WSWQ.nspin
      • Wavecar
        • Wavecar.filename
        • Wavecar.vasp_type
        • Wavecar.nk
        • Wavecar.nb
        • Wavecar.encut
        • Wavecar.efermi
        • Wavecar.a
        • Wavecar.b
        • Wavecar.vol
        • Wavecar.kpoints
        • Wavecar.band_energy
        • Wavecar.Gpoints
        • Wavecar.coeffs
        • Wavecar.evaluate_wavefunc()
        • Wavecar.fft_mesh()
        • Wavecar.get_parchg()
        • Wavecar.write_unks()
      • Waveder
        • Waveder.cder_real
        • Waveder.cder_imag
        • Waveder.cder
        • Waveder.cder_imag
        • Waveder.cder_real
        • Waveder.from_binary()
        • Waveder.from_formatted()
        • Waveder.get_orbital_derivative_between_states()
        • Waveder.nbands
        • Waveder.nkpoints
        • Waveder.nspin
      • Xdatcar
        • Xdatcar.structures
        • Xdatcar.comment
        • Xdatcar.concatenate()
        • Xdatcar.get_string()
        • Xdatcar.natoms
        • Xdatcar.site_symbols
        • Xdatcar.write_file()
      • get_adjusted_fermi_level()
      • get_band_structure_from_vasp_multiple_branches()
    • pymatgen.io.vasp.sets module
      • BadInputSetWarning
      • DictSet
        • DictSet.calculate_ng()
        • DictSet.estimate_nbands()
        • DictSet.incar
        • DictSet.kpoints
        • DictSet.nelect
        • DictSet.poscar
        • DictSet.structure
        • DictSet.write_input()
      • LobsterSet
        • LobsterSet.CONFIG
      • MITMDSet
        • MITMDSet.kpoints
      • MITNEBSet
        • MITNEBSet.poscar
        • MITNEBSet.poscars
        • MITNEBSet.write_input()
      • MITRelaxSet
        • MITRelaxSet.CONFIG
      • MPAbsorptionSet
        • MPAbsorptionSet.SUPPORTED_MODES
        • MPAbsorptionSet.from_prev_calc()
        • MPAbsorptionSet.incar
        • MPAbsorptionSet.kpoints
        • MPAbsorptionSet.override_from_prev_calc()
      • MPHSEBSSet
        • MPHSEBSSet.from_prev_calc()
        • MPHSEBSSet.kpoints
        • MPHSEBSSet.override_from_prev_calc()
      • MPHSERelaxSet
        • MPHSERelaxSet.CONFIG
      • MPMDSet
        • MPMDSet.kpoints
      • MPMetalRelaxSet
        • MPMetalRelaxSet.CONFIG
      • MPNMRSet
        • MPNMRSet.incar
      • MPNonSCFSet
        • MPNonSCFSet.from_prev_calc()
        • MPNonSCFSet.incar
        • MPNonSCFSet.kpoints
        • MPNonSCFSet.override_from_prev_calc()
      • MPRelaxSet
        • MPRelaxSet.CONFIG
      • MPSOCSet
        • MPSOCSet.from_prev_calc()
        • MPSOCSet.incar
        • MPSOCSet.override_from_prev_calc()
      • MPScanRelaxSet
        • MPScanRelaxSet.CONFIG
      • MPScanStaticSet
        • MPScanStaticSet.from_prev_calc()
        • MPScanStaticSet.incar
        • MPScanStaticSet.override_from_prev_calc()
      • MPStaticSet
        • MPStaticSet.from_prev_calc()
        • MPStaticSet.incar
        • MPStaticSet.kpoints
        • MPStaticSet.override_from_prev_calc()
      • MVLElasticSet
      • MVLGBSet
        • MVLGBSet.incar
        • MVLGBSet.kpoints
      • MVLGWSet
        • MVLGWSet.CONFIG
        • MVLGWSet.SUPPORTED_MODES
        • MVLGWSet.from_prev_calc()
        • MVLGWSet.incar
        • MVLGWSet.kpoints
        • MVLGWSet.override_from_prev_calc()
      • MVLNPTMDSet
      • MVLRelax52Set
        • MVLRelax52Set.CONFIG
      • MVLScanRelaxSet
      • MVLSlabSet
        • MVLSlabSet.as_dict()
        • MVLSlabSet.kpoints
      • VaspInputSet
        • VaspInputSet.as_dict()
        • VaspInputSet.get_vasp_input()
        • VaspInputSet.incar
        • VaspInputSet.kpoints
        • VaspInputSet.poscar
        • VaspInputSet.potcar
        • VaspInputSet.potcar_symbols
        • VaspInputSet.write_input()
      • batch_write_input()
      • get_structure_from_prev_run()
      • get_valid_magmom_struct()
      • get_vasprun_outcar()
      • next_num_with_prime_factors()
      • primes_less_than()
      • standardize_structure()
  • Module contents
• pymatgen.io.xtb package
  • Subpackages
  • Submodules
    • pymatgen.io.xtb.inputs module
      • CRESTInput
        • CRESTInput.constrains_template()
        • CRESTInput.write_input_files()
    • pymatgen.io.xtb.outputs module
      • CRESTOutput
  • Module contents

Submodules

• pymatgen.io.adf module
  • AdfInput
    • AdfInput.write_file()
  • AdfInputError
  • AdfKey
    • AdfKey.add_option()
    • AdfKey.add_subkey()
    • AdfKey.as_dict()
    • AdfKey.block_keys
    • AdfKey.from_dict()
    • AdfKey.from_string()
    • AdfKey.has_option()
    • AdfKey.has_subkey()
    • AdfKey.is_block_key()
    • AdfKey.key
    • AdfKey.remove_option()
    • AdfKey.remove_subkey()
    • AdfKey.sub_keys
  • AdfOutput
    • AdfOutput.is_failed
    • AdfOutput.is_internal_crash
    • AdfOutput.error
    • AdfOutput.run_type
    • AdfOutput.final_energy
    • AdfOutput.final_structure
    • AdfOutput.energies
    • AdfOutput.structures
    • AdfOutput.frequencies
    • AdfOutput.normal_modes
    • AdfOutput.freq_type
  • AdfOutputError
  • AdfTask
    • AdfTask.as_dict()
    • AdfTask.from_dict()
    • AdfTask.get_default_basis_set()
    • AdfTask.get_default_geo()
    • AdfTask.get_default_scf()
    • AdfTask.get_default_units()
    • AdfTask.get_default_xc()
    • AdfTask.operations
  • is_numeric()
  • iterlines()
• pymatgen.io.ase module
  • AseAtomsAdaptor
    • AseAtomsAdaptor.get_atoms()
    • AseAtomsAdaptor.get_molecule()
    • AseAtomsAdaptor.get_structure()
• pymatgen.io.atat module
  • Mcsqs
    • Mcsqs.structure_from_string()
    • Mcsqs.to_string()
• pymatgen.io.babel module
  • BabelMolAdaptor
    • BabelMolAdaptor.add_hydrogen()
    • BabelMolAdaptor.confab_conformers()
    • BabelMolAdaptor.from_file()
    • BabelMolAdaptor.from_molecule_graph()
    • BabelMolAdaptor.from_string()
    • BabelMolAdaptor.gen3d_conformer()
    • BabelMolAdaptor.localopt()
    • BabelMolAdaptor.make3d()
    • BabelMolAdaptor.openbabel_mol
    • BabelMolAdaptor.pybel_mol
    • BabelMolAdaptor.pymatgen_mol
    • BabelMolAdaptor.remove_bond()
    • BabelMolAdaptor.rotor_conformer()
    • BabelMolAdaptor.write_file()
• pymatgen.io.cif module
  • CifBlock
    • CifBlock.from_string()
    • CifBlock.maxlen
  • CifFile
    • CifFile.from_file()
    • CifFile.from_string()
  • CifParser
    • CifParser.as_dict()
    • CifParser.from_string()
    • CifParser.get_bibtex_string()
    • CifParser.get_lattice()
    • CifParser.get_lattice_no_exception()
    • CifParser.get_magsymops()
    • CifParser.get_structures()
    • CifParser.get_symops()
    • CifParser.has_errors
    • CifParser.parse_magmoms()
    • CifParser.parse_oxi_states()
  • CifWriter
    • CifWriter.ciffile
    • CifWriter.write_file()
  • str2float()
• pymatgen.io.core module
  • InputFile
    • InputFile.from_file()
    • InputFile.from_string()
    • InputFile.get_string()
    • InputFile.write_file()
  • InputGenerator
    • InputGenerator.get_input_set()
  • InputSet
    • InputSet.from_directory()
    • InputSet.validate()
    • InputSet.write_input()
• pymatgen.io.cssr module
  • Cssr
    • Cssr.from_file()
    • Cssr.from_string()
    • Cssr.write_file()
• pymatgen.io.cube module
  • Cube
    • Cube.get_atomic_site_averages()
    • Cube.get_atomic_site_totals()
    • Cube.get_average_along_axis()
    • Cube.get_axis_grid()
    • Cube.mask_sphere()
• pymatgen.io.fiesta module
  • BSEOutput
  • BasisSetReader
    • BasisSetReader.infos_on_basis_set()
    • BasisSetReader.set_n_nlmo()
  • FiestaInput
    • FiestaInput.as_dict()
    • FiestaInput.dump_BSE_data_in_GW_run()
    • FiestaInput.dump_TDDFT_data_in_GW_run()
    • FiestaInput.from_dict()
    • FiestaInput.from_file()
    • FiestaInput.from_string()
    • FiestaInput.infos_on_system
    • FiestaInput.make_FULL_BSE_Densities_folder()
    • FiestaInput.molecule
    • FiestaInput.set_BSE_options()
    • FiestaInput.set_GW_options()
    • FiestaInput.set_auxiliary_basis_set()
    • FiestaInput.write_file()
  • FiestaOutput
  • FiestaRun
    • FiestaRun.as_dict()
    • FiestaRun.bse_run()
    • FiestaRun.from_dict()
    • FiestaRun.run()
  • Nwchem2Fiesta
    • Nwchem2Fiesta.as_dict()
    • Nwchem2Fiesta.from_dict()
    • Nwchem2Fiesta.run()
• pymatgen.io.gaussian module
  • GaussianInput
    • GaussianInput.as_dict()
    • GaussianInput.from_dict()
    • GaussianInput.from_file()
    • GaussianInput.from_string()
    • GaussianInput.get_cart_coords()
    • GaussianInput.get_zmatrix()
    • GaussianInput.molecule
    • GaussianInput.to_string()
    • GaussianInput.write_file()
  • GaussianOutput
    • GaussianOutput.structures
    • GaussianOutput.structures_input_orientation
    • GaussianOutput.opt_structures
    • GaussianOutput.energies
    • GaussianOutput.eigenvalues
    • GaussianOutput.MO_coefficients
    • GaussianOutput.cart_forces
    • GaussianOutput.frequencies
    • GaussianOutput.hessian
    • GaussianOutput.properly_terminated
    • GaussianOutput.is_pcm
    • GaussianOutput.is_spin
    • GaussianOutput.stationary_type
    • GaussianOutput.corrections
    • GaussianOutput.functional
    • GaussianOutput.basis_set
    • GaussianOutput.route
    • GaussianOutput.dieze_tag
    • GaussianOutput.link0
    • GaussianOutput.charge
    • GaussianOutput.spin_multiplicity
    • GaussianOutput.num_basis_func
    • GaussianOutput.electrons
    • GaussianOutput.pcm
    • GaussianOutput.errors
    • GaussianOutput.Mulliken_charges
    • GaussianOutput.eigenvectors
    • GaussianOutput.molecular_orbital
    • GaussianOutput.atom_basis_labels
    • GaussianOutput.resumes
    • GaussianOutput.title
    • GaussianOutput.standard_orientation
    • GaussianOutput.bond_orders
    • GaussianOutput.to_input()
    • GaussianOutput.read_scan()
    • GaussianOutput.get_scan_plot()
    • GaussianOutput.save_scan_plot()
    • GaussianOutput.as_dict()
    • GaussianOutput.final_energy
    • GaussianOutput.final_structure
    • GaussianOutput.get_scan_plot()
    • GaussianOutput.get_spectre_plot()
    • GaussianOutput.read_excitation_energies()
    • GaussianOutput.read_scan()
    • GaussianOutput.save_scan_plot()
    • GaussianOutput.save_spectre_plot()
    • GaussianOutput.to_input()
  • read_route_line()
• pymatgen.io.jarvis module
  • JarvisAtomsAdaptor
    • JarvisAtomsAdaptor.get_atoms()
    • JarvisAtomsAdaptor.get_structure()
• pymatgen.io.lmto module
  • LMTOCopl
  • LMTOCtrl
    • LMTOCtrl.as_dict()
    • LMTOCtrl.from_dict()
    • LMTOCtrl.from_file()
    • LMTOCtrl.from_string()
    • LMTOCtrl.get_string()
    • LMTOCtrl.write_file()
• pymatgen.io.nwchem module
  • NwInput
    • NwInput.as_dict()
    • NwInput.from_dict()
    • NwInput.from_file()
    • NwInput.from_string()
    • NwInput.molecule
    • NwInput.write_file()
  • NwInputError
  • NwOutput
    • NwOutput.get_excitation_spectrum()
    • NwOutput.parse_tddft()
  • NwTask
    • NwTask.as_dict()
    • NwTask.dft_task()
    • NwTask.esp_task()
    • NwTask.from_dict()
    • NwTask.from_molecule()
    • NwTask.operations
    • NwTask.theories
• pymatgen.io.packmol module
  • PackmolBoxGen
    • PackmolBoxGen.get_input_set()
  • PackmolSet
    • PackmolSet.from_directory()
    • PackmolSet.run()
• pymatgen.io.phonopy module
  • eigvec_to_eigdispl()
  • get_complete_ph_dos()
  • get_displaced_structures()
  • get_gruneisen_ph_bs_symm_line()
  • get_gruneisenparameter()
  • get_gs_ph_bs_symm_line_from_dict()
  • get_ph_bs_symm_line()
  • get_ph_bs_symm_line_from_dict()
  • get_ph_dos()
  • get_phonon_band_structure_from_fc()
  • get_phonon_band_structure_symm_line_from_fc()
  • get_phonon_dos_from_fc()
  • get_phonopy_structure()
  • get_pmg_structure()
  • get_structure_from_dict()
  • get_thermal_displacement_matrices()
• pymatgen.io.prismatic module
  • Prismatic
    • Prismatic.to_string()
• pymatgen.io.pwscf module
  • PWInput
    • PWInput.as_dict()
    • PWInput.from_dict()
    • PWInput.from_file()
    • PWInput.from_string()
    • PWInput.proc_val()
    • PWInput.write_file()
  • PWInputError
  • PWOutput
    • PWOutput.final_energy
    • PWOutput.get_celldm()
    • PWOutput.lattice_type
    • PWOutput.patterns
    • PWOutput.read_pattern()
• pymatgen.io.res module
  • AirssProvider
    • AirssProvider.appearances
    • AirssProvider.as_dict()
    • AirssProvider.energy
    • AirssProvider.entry
    • AirssProvider.from_file()
    • AirssProvider.from_str()
    • AirssProvider.get_airss_version()
    • AirssProvider.get_castep_version()
    • AirssProvider.get_cut_grid_gmax_fsbc()
    • AirssProvider.get_func_rel_disp()
    • AirssProvider.get_mpgrid_offset_nkpts_spacing()
    • AirssProvider.get_pspots()
    • AirssProvider.get_run_start_info()
    • AirssProvider.integrated_absolute_spin_density
    • AirssProvider.integrated_spin_density
    • AirssProvider.pressure
    • AirssProvider.seed
    • AirssProvider.spacegroup_label
    • AirssProvider.volume
  • ParseError
  • ResError
  • ResIO
    • ResIO.entry_from_file()
    • ResIO.entry_from_str()
    • ResIO.entry_to_file()
    • ResIO.entry_to_str()
    • ResIO.structure_from_file()
    • ResIO.structure_from_str()
    • ResIO.structure_to_file()
    • ResIO.structure_to_str()
  • ResProvider
    • ResProvider.from_file()
    • ResProvider.from_str()
    • ResProvider.lattice
    • ResProvider.rems
    • ResProvider.sites
    • ResProvider.structure
  • ResWriter
    • ResWriter.string
    • ResWriter.write()
• pymatgen.io.shengbte module
  • Control
    • Control.allocations_keys
    • Control.as_dict()
    • Control.crystal_keys
    • Control.flags_keys
    • Control.from_dict()
    • Control.from_file()
    • Control.from_structure()
    • Control.get_structure()
    • Control.params_keys
    • Control.required_params
    • Control.to_file()
• pymatgen.io.template module
  • TemplateInputGen
    • TemplateInputGen.get_input_set()
• pymatgen.io.wannier90 module
  • Unk
    • Unk.ik
    • Unk.data
    • Unk.is_noncollinear
    • Unk.nbnd
    • Unk.ng
    • Unk.data
    • Unk.from_file()
    • Unk.ik
    • Unk.is_noncollinear
    • Unk.nbnd
    • Unk.ng
    • Unk.write_file()
• pymatgen.io.xcrysden module
  • XSF
    • XSF.from_string()
    • XSF.to_string()
• pymatgen.io.xr module
  • Xr
    • Xr.from_file()
    • Xr.from_string()
    • Xr.write_file()
• pymatgen.io.xyz module
  • XYZ
    • XYZ.all_molecules
    • XYZ.as_dataframe()
    • XYZ.from_file()
    • XYZ.from_string()
    • XYZ.molecule
    • XYZ.write_file()
• pymatgen.io.zeopp module
  • Zeo++ Installation Steps:
  • Zeo++ Post-Installation Checking:
  • ZeoCssr
    • ZeoCssr.from_file()
    • ZeoCssr.from_string()
  • ZeoVoronoiXYZ
    • ZeoVoronoiXYZ.from_file()
    • ZeoVoronoiXYZ.from_string()
  • get_free_sphere_params()
  • get_high_accuracy_voronoi_nodes()
  • get_void_volume_surfarea()
  • get_voronoi_nodes()