Manager for DFT calculations

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  • License: GNU General Public License (GPL) (GPL)
  • Author: Dmitry Aksenov
  • Tags DFT , VASP , Density , Functional , Theory , NEB , DFT+U , PAW , GGA , Monte-Carlo
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Project description

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

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for dimonaks from gravatar.com dimonaks

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU General Public License (GPL) (GPL)
  • Author: Dmitry Aksenov
  • Tags DFT , VASP , Density , Functional , Theory , NEB , DFT+U , PAW , GGA , Monte-Carlo
Classifiers

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This version

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

1.8.7

1.8.6

1.8.5.1

1.8.5

1.8.4

1.8.3

1.8.2

1.8.1

1.8.0

1.7.5

1.7.4

1.7.3.3

1.7.3.2

1.7.3.1

1.7.3

1.7.2

1.7.1

1.7.0

1.6.9

1.6.8

1.6.7

1.6.6

1.6.5

1.6.4

1.5.4

1.5.3

1.5.2

1.5.1

1.5.0

1.4.9

1.4.8

1.4.7

1.4.6

1.4.5

1.4.4

1.4.3

1.4.2

1.4.1

1.4.0

1.3.9

1.3.8

1.3.7

1.3.6

1.3.5

1.3.4

1.3.3

1.3.2

1.3.1

1.3.0

1.2.9

1.2.8

1.2.7

1.2.6

1.2.5

1.2.4

1.2.3

1.2.2

1.2.1

1.2.0

1.1.8.2

1.1.8.1

1.1.8

1.1.7

1.1.6

1.1.5

1.1.4

1.1.3

1.1.2

1.1.1

1.1.0

1.0.7

1.0.6

1.0.5.1

1.0.5

1.0.4

1.0.3

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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