Kultools is an interface to run atomistic simulations using ASE and VASP.
The package can be installed using pip. You would require python 3.6 or above
pip install kultoolsNote: Examples coming soon!
>>> import numpy as np
>>> 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()- Update code documentation
- Add examples
- Update Readme
- Setup GitHub Actions
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.
- load vasp module