Utility package for atomistic simulations using ASE and VASP
Project description
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
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
kultools-0.4.tar.gz
(11.0 kB
view hashes)
Built Distribution
kultools-0.4-py3-none-any.whl
(11.4 kB
view hashes)