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Manager for DFT calculations

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

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