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

1.12.2

1.12.1

1.11.1

1.10.10

1.10.9

1.10.8

1.10.7

1.10.6

1.10.5

1.10.4

1.10.3

1.10.2

1.10.1

1.10.0

1.9.0

1.8.9.3

1.8.9.2

1.8.9.1

1.8.9

1.8.8

1.8.7.1

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1.8.6

1.8.5.1

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1.7.5

1.7.4

1.7.3.3

1.7.3.2

1.7.3.1

1.7.3

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1.7.1

1.7.0

1.6.9

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1.6.5

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1.5.4

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1.5.0

1.4.9

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1.4.1

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1.3.9

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1.2.0

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1.1.0

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1.0.5.1

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1.0.2

1.0.1

1.0.0.2

1.0.0.1

1.0.0

0.9.9.9

0.9.9.8

0.9.9.7

0.9.9.6

0.9.9.5

0.9.9.4

0.9.9.3

0.9.9.2

0.9.9.1

0.9.9

0.9.8

0.9.6

0.9.5.5

0.9.5.3

0.9.5.2

0.9.5.post0

0.9.5

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