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`compchem_toolkit`\r\nCollection of `python` functions to work with `aiida`, `pymatgen`, `VASP`, `LAMMPS` and `LOBSTER`.\r\nDesigned to speed up input setup and output analysis.\r\nThe functions are organized in different subpackages: `aiida_tools`, `pymatgen`, `vasp`, `lobster`, `lammps`, `ase`, `cp2k` and `cli`.\r\n\r\n1. `aiida_tools`\r\n    * relax\r\n      * submit_vasp_relax\r\n    * singleshot\r\n      * submit_vasp_singleshot\r\n    * parsing\r\n      * get_vasprun_from_pk\r\n      * get_outcar_from_pk\r\n      * get_dos_from_pk\r\n      * transfer_chgcar\r\n      * parse_chgcar\r\n      * transfer_vasp_files\r\n    * cp2k_wc\r\n      * submit_cp2k_workchain\r\n    * aiida_utils\r\n      * get_options_dict\r\n      * get_struct\r\n2.  `vasp`\r\n    * input\r\n      * get_number_of_bands\r\n      * check_paralellization\r\n    * output\r\n      * analyse_procar\r\n      * plot_dos\r\n      * make_parchg\r\n    * potcar\r\n      * get_potcar_valence_electrons\r\n      * get_potcar_from_structure\r\n      * get_potcars_from_mapping\r\n      * get_number_of_electrons\r\n      * get_valence_orbitals_from_potcar\r\n    * bader\r\n      * parse_acf\r\n    * dynamics\r\n      * get_selective_dynamics_from_index\r\n    * hole_finder\r\n      * hole_finder\r\n    * magnetisation\r\n      * site_magnetizations\r\n3. `lammps`\r\n   * parse_log\r\n4. `pymatgen`\r\n    * molecule\r\n      * parse_molecule_from_sdf\r\n    * slab\r\n      * get_layer_sites\r\n      * get_structure_from_slab\r\n    * structure\r\n      * get_atomic_disp\r\n5. `lobster`\r\n    * lobster_utils\r\n      * get_labels_by_elements\r\n      * calculate_mean_icohp\r\n      * plot_cohp_for_label_list\r\n6. `cli`\r\n    * make_parchg\r\n    * procar\r\n      * analyse_procar\r\n\r\n\r\n**NOTE**: Some of the functions have been adapted from external sources. In these cases,\r\nthe source is mentioned in the function docstring.\r\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fireaml%2Fcompchem_toolkit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fireaml%2Fcompchem_toolkit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fireaml%2Fcompchem_toolkit/lists"}