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

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

Project details

Project links

Statistics

View statistics for this project via Libraries.io, or by using our public dataset on Google BigQuery

Meta

License: GNU General Public License (GPL) (GPL)

Author: Dmitry Aksenov

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

Maintainers

Avatar for dimonaks from gravatar.com dimonaks

Classifiers


Release history Release notifications | RSS feed

This version

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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