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.
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
- relax
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
- input
lammps- parse_log
pymatgen- molecule
- parse_molecule_from_sdf
- slab
- get_layer_sites
- get_structure_from_slab
- structure
- get_atomic_disp
- molecule
lobster- lobster_utils
- get_labels_by_elements
- calculate_mean_icohp
- plot_cohp_for_label_list
- lobster_utils
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.