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Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

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compchem_toolkit

Collection of python functions to work with aiida, pymatgen, VASP, LAMMPS and LOBSTER. Designed to speed up input setup and output analysis. The functions are organized in different subpackages: aiida_tools, pymatgen, vasp, lobster, lammps, ase, cp2k and cli.

  1. aiida_tools
    • relax
      • submit_vasp_relax
    • singleshot
      • submit_vasp_singleshot
    • parsing
      • get_vasprun_from_pk
      • get_outcar_from_pk
      • get_dos_from_pk
      • transfer_chgcar
      • parse_chgcar
      • transfer_vasp_files
    • cp2k_wc
      • submit_cp2k_workchain
    • aiida_utils
      • get_options_dict
      • get_struct
  2. vasp
    • input
      • get_number_of_bands
      • check_paralellization
    • output
      • analyse_procar
      • plot_dos
      • make_parchg
    • potcar
      • get_potcar_valence_electrons
      • get_potcar_from_structure
      • get_potcars_from_mapping
      • get_number_of_electrons
      • get_valence_orbitals_from_potcar
    • bader
      • parse_acf
    • dynamics
      • get_selective_dynamics_from_index
    • hole_finder
      • hole_finder
    • magnetisation
      • site_magnetizations
  3. lammps
    • parse_log
  4. pymatgen
    • molecule
      • parse_molecule_from_sdf
    • slab
      • get_layer_sites
      • get_structure_from_slab
    • structure
      • get_atomic_disp
  5. lobster
    • lobster_utils
      • get_labels_by_elements
      • calculate_mean_icohp
      • plot_cohp_for_label_list
  6. cli
    • make_parchg
    • procar
      • analyse_procar

NOTE: Some of the functions have been adapted from external sources. In these cases, the source is mentioned in the function docstring.

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Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

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