Small updates to reflect a change in Aims standard output and to fix a code mistake

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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Small updates to reflect a change in Aims standard output and to fix a code mistake #35

Closed MatthiasGolomb closed 3 years ago

MatthiasGolomb commented 3 years ago

FHI-Aims has changed the standard output. This can in principle also be solved via more output request in the Aims input file, but this should guarantee more out of the box compatibility.

lucydot commented 3 years ago

Thanks @MatthiasGolomb ! I'll update on PyPI today or tomorrow.