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.