pymatgen.io.vasp package
Subpackages
Submodules
- pymatgen.io.vasp.help module
- pymatgen.io.vasp.inputs module
BadIncarWarning
Incar
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
Orbital
OrbitalDescription
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
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.get_sha256_file_hash()
PotcarSingle.identify_potcar()
PotcarSingle.nelectrons
PotcarSingle.parse_functions
PotcarSingle.potential_type
PotcarSingle.symbol
PotcarSingle.verify_potcar()
PotcarSingle.write_file()
UnknownPotcarWarning
VaspInput
- 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
Chgcar
Dynmat
Eigenval
Elfcar
Locpot
Oszicar
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
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.complete_dos_normalized
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
WSWQ
Wavecar
Waveder
Xdatcar
get_adjusted_fermi_level()
get_band_structure_from_vasp_multiple_branches()
- pymatgen.io.vasp.sets module
BadInputSetWarning
DictSet
LobsterSet
MITMDSet
MITNEBSet
MITRelaxSet
MPAbsorptionSet
MPHSEBSSet
MPHSERelaxSet
MPMDSet
MPMetalRelaxSet
MPNMRSet
MPNonSCFSet
MPRelaxSet
MPSOCSet
MPScanRelaxSet
MPScanStaticSet
MPStaticSet
MVLElasticSet
MVLGBSet
MVLGWSet
MVLNPTMDSet
MVLRelax52Set
MVLScanRelaxSet
MVLSlabSet
VaspInputSet
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
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.