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PyProcar Docs: v6.5.0

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PyProcar Docs: v6.5.0

Getting started
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User Guide
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DFT Prep
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PyProcar Examples
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API Reference
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- Configuration Files
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- Core API
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  - BrillouinZone
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    - pyprocar.core.BrillouinZone
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  - DensityOfStates
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    - pyprocar.core.DensityOfStates
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  - ElectronicBandStructure
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    - pyprocar.core.ElectronicBandStructure
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  - FermiSurface
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    - pyprocar.core.FermiSurface
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      - __init__
      - add_axes_labels
      - add_legend
      - find_energy
      - plot
      - savefig
      - show
      - spin_texture
  - FermiSurface3D
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    - pyprocar.core.FermiSurface3D
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  - Isosurface
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    - pyprocar.core.Isosurface
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      - __init__
      - dxyz
      - nX
      - nY
      - nZ
      - surface_boundaries
  - KPath
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    - pyprocar.core.KPath
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  - Structure
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    - pyprocar.core.Structure
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      - __init__
      - get_space_group_international
      - get_space_group_number
      - get_spglib_symmetry_dataset
      - get_wyckoff_positions
      - is_point_inside
      - load
      - plot_cell_convex_hull
      - save
      - supercell
      - transform
      - a
      - alpha
      - atomic_numbers
      - b
      - beta
      - c
      - cell_convex_hull
      - density
      - gamma
      - lattice_corners
      - masses
      - natoms
      - nspecies
      - reciprocal_lattice
      - species
      - volume
  - Surface
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    - pyprocar.core.Surface
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- IO API
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  - AbinitParser
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    - pyprocar.io.abinit.AbinitProcar
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      - __init__
    - pyprocar.io.abinit.AbinitOutput
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      - __init__
    - pyprocar.io.abinit.AbinitKpoints
    - pyprocar.io.abinit.AbinitDOSParser
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      - __init__
    - pyprocar.io.abinit.AbinitParser
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      - __init__
      - dos
      - ebs
      - structure
      - version
      - version_tuple
  - BxsfParser
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    - pyprocar.io.bxsf.BxsfParser
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      - __init__
      - parse_bxsf
  - LobsterParser
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    - pyprocar.io.lobster.LobsterParser
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  - QEParser
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    - pyprocar.io.qe.QEParser
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  - SiestaParser
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    - pyprocar.io.siesta.SiestaParser
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      - __init__
  - VaspParser
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    - pyprocar.io.vasp.Outcar
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    - pyprocar.io.vasp.Poscar
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      - __init__
    - pyprocar.io.vasp.Procar
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    - pyprocar.io.vasp.Kpoints
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      - __init__
    - pyprocar.io.vasp.VaspXML
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      - __init__
      - conv
      - get_general
      - get_params
      - get_scstep
      - get_set
      - get_structure
      - get_varray
      - text_to_bool
      - bands
      - bands_projected
      - colinear_spins_dict
      - convergence
      - convergence_electronic
      - convergence_ionic
      - dos
      - dos_projected
      - dos_to_dict
      - dos_total
      - energies
      - energy
      - fermi
      - final_structure
      - forces
      - has_dos
      - incar
      - initial_structure
      - is_finished
      - is_noncolinear
      - iteration_data
      - kpoints
      - kpoints_list
      - last_energy
      - non_colinear_spins_dict
      - potcar_info
      - species
      - spins_dict
      - structure
      - structures
      - vasp_parameters
    - pyprocar.io.vasp.VaspParser
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      - __init__
      - dos
      - ebs
      - structure
      - version
      - version_tuple
- Plotter API
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  - EBSPlot
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    - pyprocar.plotter.EBSPlot
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      - __init__
      - draw_fermi
      - export_data
      - grid
      - legend
      - plot_atomic_levels
      - plot_bands
      - plot_parameteric
      - plot_parameteric_overlay
      - plot_scatter
      - save
      - set_colorbar_title
      - set_title
      - set_xlabel
      - set_xlim
      - set_xticks
      - set_ylabel
      - set_ylim
      - set_yticks
      - show
  - DosPlot
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    - pyprocar.plotter.DOSPlot
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      - __init__
      - draw_baseline
      - draw_fermi
      - export_data
      - grid
      - legend
      - plot_dos
      - plot_parametric
      - plot_parametric_line
      - plot_stack
      - plot_stack_orbitals
      - plot_stack_species
      - save
      - set_xlabel
      - set_xlim
      - set_xticks
      - set_ylabel
      - set_ylim
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      - show
      - update_config
  - ProcarPlot
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    - pyprocar.plotter.ProcarPlot
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- Scripts API
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  - bandgap
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    - bandgap
  - bandsplot
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    - bandsplot
  - bandsdosplot
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    - bandsdosplot
  - cat
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    - cat
  - dosplot
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    - dosplot
  - fermi2D
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    - fermi2D
  - FermiHandler
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    - pyprocar.scripts.FermiHandler
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  - generate2dkmesh
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    - generate2dkmesh
  - kpath
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    - kpath
  - reapir
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    - repair
- PyPoscar API
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  - Poscar
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    - pyprocar.pyposcar.Poscar
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      - __init__
      - add
      - load_from_data
      - parse
      - remove
      - sort
      - write
      - xyz
  - poscarUtils
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    - pyprocar.pyposcar.poscar_modify
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      - __init__
      - add
      - change_elements
      - pos_multiply
      - pos_sum
      - remove
      - scale_lattice
      - shift
      - write
    - pyprocar.pyposcar.poscar_supercell
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      - __init__
      - supercell
      - write
    - poscarDiff

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reapir¶

The pyprocar.scripts.repair() is used repair the PROCAR file

pyprocar.scripts.repair(infile, outfile)

This module calls ProcarRepair to repair the PROCAR file.

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