kultools 0.4

Utility package for atomistic simulations using ASE and VASP

KulTools

Kultools is an interface to run atomistic simulations using ASE and VASP.

⚠️ Documentation under construction

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