pymatgen.io.vasp package
Subpackages
Submodules
- pymatgen.io.vasp.help module
- pymatgen.io.vasp.inputs module
BadIncarWarningIncarKpointsKpoints.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.styleKpoints.supported_modesKpoints.write_file()
Kpoints_supported_modesOrbitalOrbitalDescriptionPoscarPoscar.structurePoscar.commentPoscar.true_namesPoscar.selective_dynamicsPoscar.velocitiesPoscar.predictor_correctorPoscar.predictor_corrector_preamblePoscar.temperaturePoscar.as_dict()Poscar.from_dict()Poscar.from_file()Poscar.from_string()Poscar.get_string()Poscar.natomsPoscar.predictor_correctorPoscar.selective_dynamicsPoscar.set_temperature()Poscar.site_symbolsPoscar.velocitiesPoscar.write_file()
PotcarPotcarSinglePotcarSingle.dataPotcarSingle.keywordsPotcarSingle.atomic_noPotcarSingle.electron_configurationPotcarSingle.elementPotcarSingle.from_file()PotcarSingle.from_symbol_and_functional()PotcarSingle.functionalPotcarSingle.functional_classPotcarSingle.functional_dirPotcarSingle.functional_tagsPotcarSingle.get_potcar_file_hash()PotcarSingle.get_potcar_hash()PotcarSingle.get_sha256_file_hash()PotcarSingle.identify_potcar()PotcarSingle.nelectronsPotcarSingle.parse_functionsPotcarSingle.potential_typePotcarSingle.symbolPotcarSingle.verify_potcar()PotcarSingle.write_file()
UnknownPotcarWarningVaspInput
- pymatgen.io.vasp.optics module
DielectricFunctionCalculatorDielectricFunctionCalculator.cderDielectricFunctionCalculator.cder_imagDielectricFunctionCalculator.cder_realDielectricFunctionCalculator.cshiftDielectricFunctionCalculator.deltaeDielectricFunctionCalculator.efermiDielectricFunctionCalculator.eigsDielectricFunctionCalculator.from_directory()DielectricFunctionCalculator.from_vasp_objects()DielectricFunctionCalculator.get_epsilon()DielectricFunctionCalculator.ismearDielectricFunctionCalculator.ispinDielectricFunctionCalculator.kweightsDielectricFunctionCalculator.nedosDielectricFunctionCalculator.plot_weighted_transition_data()DielectricFunctionCalculator.sigmaDielectricFunctionCalculator.volume
delta_func()delta_methfessel_paxton()epsilon_imag()get_delta()get_step()kramers_kronig()step_func()step_methfessel_paxton()
- pymatgen.io.vasp.outputs module
BSVasprunChgcarDynmatEigenvalElfcarLocpotOszicarOutcarOutcar.magnetizationOutcar.chemical_shieldingOutcar.unsym_cs_tensorOutcar.cs_g0_contributionOutcar.cs_core_contributionOutcar.efgOutcar.chargeOutcar.is_stoppedOutcar.run_statsOutcar.elastic_tensorOutcar.driftOutcar.ngfOutcar.efermiOutcar.filenameOutcar.final_energyOutcar.final_energy_wo_entrpOutcar.final_fr_energyOutcar.has_onsite_density_matricesOutcar.lcalcpolOutcar.lepsilonOutcar.nelectOutcar.spinOutcar.total_magOutcar.as_dict()Outcar.frequenciesOutcar.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()
ProcarUnconvergedVASPWarningVaspParserErrorVasprunVasprun.ionic_stepsVasprun.tdosVasprun.idosVasprun.pdosVasprun.efermiVasprun.eigenvaluesVasprun.projected_eigenvaluesVasprun.projected_magnetisationVasprun.other_dielectricVasprun.nionic_stepsVasprun.force_constantsVasprun.normalmode_eigenvalsVasprun.normalmode_eigenvecsVasprun.md_dataVasprun.incarVasprun.parametersVasprun.kpointsVasprun.actual_kpointsVasprun.actual_kpoints_weightsVasprun.atomic_symbolsVasprun.potcar_symbolsVasprun.as_dict()Vasprun.calculate_efermi()Vasprun.complete_dosVasprun.complete_dos_normalizedVasprun.convergedVasprun.converged_electronicVasprun.converged_ionicVasprun.dielectricVasprun.eigenvalue_band_propertiesVasprun.epsilon_ionicVasprun.epsilon_staticVasprun.epsilon_static_wolfeVasprun.final_energyVasprun.get_band_structure()Vasprun.get_computed_entry()Vasprun.get_potcars()Vasprun.get_trajectory()Vasprun.hubbardsVasprun.is_hubbardVasprun.is_spinVasprun.optical_absorption_coeffVasprun.run_typeVasprun.structuresVasprun.update_charge_from_potcar()Vasprun.update_potcar_spec()
VolumetricDataWSWQWavecarWavederXdatcarget_adjusted_fermi_level()get_band_structure_from_vasp_multiple_branches()
- pymatgen.io.vasp.sets module
BadInputSetWarningDictSetLobsterSetMITMDSetMITNEBSetMITRelaxSetMPAbsorptionSetMPHSEBSSetMPHSERelaxSetMPMDSetMPMetalRelaxSetMPNMRSetMPNonSCFSetMPRelaxSetMPSOCSetMPScanRelaxSetMPScanStaticSetMPStaticSetMVLElasticSetMVLGBSetMVLGWSetMVLNPTMDSetMVLRelax52SetMVLScanRelaxSetMVLSlabSetVaspInputSetbatch_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
This package implements modules for input and output to and from VASP. It imports the key classes form both vasp_input and vasp_output to allow most classes to be simply called as pymatgen.io.vasp.Incar for example, to retain backwards compatibility.