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Effmass interface with ASE #24

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lucydot opened this issue Mar 8, 2021 · 2 comments
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Effmass interface with ASE #24

lucydot opened this issue Mar 8, 2021 · 2 comments
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lucydot commented Mar 8, 2021

Interface effmass for use with Castep. As requested by Devendra Tiwari at University of Northumbria.
@lucydot lucydot added the enhancement New feature or request label Mar 8, 2021
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lucydot commented Mar 9, 2021 •
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I'm going to write an interface for ASE. ASE has a bandstructure object that can be initialised from Castep output. It means that ASE is added a dependancy to effmass (increasingly code fragility), but the benefit is that many other codes that interface with ASE will be able to use effmass (including quantum espresso #19).

It looks like occupancy data is not accessible through ASE (or printed out in the Castep .bands file) and so I will have to make a workaround using the fermi energy.

As part of this I should re-factor the code so there is a parent "Data" class. "DataVasp", "DataAims", "DataASE" would then inherit from this.

@lucydot lucydot changed the title Effmass interface with Castep Effmass interface with ASE Mar 9, 2021
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lucydot commented Mar 16, 2021

This has been implemented in PR #32

@lucydot lucydot closed this as completed Mar 16, 2021
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