KulTools
Kultools is an interface to run atomistic simulations using ASE and VASP.
Install
The package can be installed using pip. You would require python 3.6 or above
pip install kultools
Usage
Note: Examples coming soon!
Running a zeolite calculation using KulTools
>>> from kul_tools import KulTools as KT
>>> from ase.build import molecule
>>> kt = KT(gamma_only=False,structure_type='zeo',is_stop_eligible=True)
KT: HPC= local
KT: VASP_GAMMA= False
KT: VASP_PP_PATH= local_vasp_pp
KT: VASP_COMMAND= local_vasp_std
>>> kt.set_calculation_type('opt')
>>> atoms = molecule('H2O')
>>> atoms.set_cell(8*np.identity(3))
>>> atoms.center()
>>> atoms.pbc=True
>>>
>>> kt.set_structure(atoms)
>>> kt.set_overall_vasp_params({'gga':'RP'})
>>> atoms = kt.run()
Task List
- Update code documentation
- Add examples
- Update Readme
- Setup GitHub Actions
Support and contribution
If you like the project, please ⭑ the project! Also, feel free to report unexpected behaviour at issue.
Contributions are always welcome!! Please open a PR with corresponding changes to documentation and tests.
Side notes
- load vasp module