Journal of Open Source Software: doped: Python toolkit for robust and repeatable charged defect supercell calculations

doped: Python toolkit for robust and repeatable charged defect supercell calculations

Python Ruby Jupyter Notebook Submitted 27 February 2024 • Published 15 April 2024
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Editor: @rkurchin (all papers)
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Authors

Seán R. Kavanagh (0000-0003-4577-9647), Alexander G. Squires (0000-0001-6967-3690), Adair Nicolson (0000-0002-8889-9369), Irea Mosquera-Lois (0000-0001-7651-0814), Alex M. Ganose (0000-0002-4486-3321), Bonan Zhu (0000-0001-5601-6130), Katarina Brlec (0000-0003-1485-1888), Aron Walsh (0000-0001-5460-7033), David O. Scanlon (0000-0001-9174-8601)

Citation

Kavanagh et al., (2024). doped: Python toolkit for robust and repeatable charged defect supercell calculations. Journal of Open Source Software, 9(96), 6433, https://doi.org/10.21105/joss.06433

@article{Kavanagh2024, doi = {10.21105/joss.06433}, url = {https://doi.org/10.21105/joss.06433}, year = {2024}, publisher = {The Open Journal}, volume = {9}, number = {96}, pages = {6433}, author = {Seán R. Kavanagh and Alexander G. Squires and Adair Nicolson and Irea Mosquera-Lois and Alex M. Ganose and Bonan Zhu and Katarina Brlec and Aron Walsh and David O. Scanlon}, title = {doped: Python toolkit for robust and repeatable charged defect supercell calculations}, journal = {Journal of Open Source Software} }
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materials modelling materials physics materials chemistry thermodynamics point defects DFT VASP pymatgen semiconductors ab initio structure searching materials science finite-size corrections supercell calculations

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Journal of Open Source Software is an affiliate of the Open Source Initiative.

Journal of Open Source Software is part of Open Journals, which is a NumFOCUS-sponsored project.

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ISSN 2475-9066