Integration with ASE bandstructure object and Castep

lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

https://effmass.readthedocs.io/en/latest/

MIT License

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Integration with ASE bandstructure object and Castep #30

Closed lucydot closed 3 years ago

lucydot commented 3 years ago

New functionality:

Read in Castep ouput
Initialise DataASE object from ASE bandstructure class

Refactoring: There is now a hierachy of data classes. Data --> DataVasp / DataAims / DataASE, DataASE --> DataCastep. This is a result of expanding effmass so it is compatible with more DFT codes. It has been written so that there is easy extension to other DFT codes that can interface with ASE.