https://github.com/ireaml/compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
https://github.com/ireaml/compchem_toolkit

ab-initio ase computational-chemistry dft materials-informatics pymatgen python3 vasp

Last synced: 5 months ago
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Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

• Host: GitHub
• URL: https://github.com/ireaml/compchem_toolkit
• Owner: ireaml
• License: mit
• Created: 2022-06-17T07:57:40.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2025-07-18T14:40:38.000Z (11 months ago)
• Last Synced: 2025-07-18T19:05:54.355Z (11 months ago)
• Topics: ab-initio, ase, computational-chemistry, dft, materials-informatics, pymatgen, python3, vasp
• Language: Python
• Homepage:
• Size: 326 KB
• Stars: 8
• Watchers: 1
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: license

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README

          
# `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.