Manager for first-principles calculations.
For manual see wiki tab at github and our wiki

If you use this package please cite:
Aksyonov et. al, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study, Comp. Mat. Sci. 154, 449-458, 2018

Developers:

  • Dmitry Aksenov
  • Anton Boev
  • Arseniy Burov
  • Nikita Davydov
  • Marina Titarenko
  • Tatyana Kobernik
  • Andrey Geondzhian
  • Nikita Davydov

Project links

Key dates

PyPI data
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  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for dimonaks from gravatar.com dimonaks

Credits

Author: Dmitry Aksenov

License

GNU General Public License (GPL) (GPL)

Tags

DFT VASP Density Functional Theory NEB DFT+U PAW GGA Monte-Carlo

Classifiers

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Release history Release notifications | RSS feed

This release

1.12.3 This release

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