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Structure of the tutorials #1

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Tseplyaev opened this issue Aug 29, 2019 · 0 comments

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Tseplyaev commented Aug 29, 2019

Tutorials will last about 3 hours. We plan to make an introduction into AiiDA and AiiDA-FLEUR data objects, calculations and workchains.

An approximate structure is:

Data types in AiiDA: Node, Dict, StructureData, Code, Workchain ... ???
Data types in AiiDA-FLEUR: FleurinpData as a representation of inp.xml
FleurinpDataModifier: a class to modify FleurinpData
inpgen code
Fleur code
SCF, MAE and SSDisp workchains. A small high-throughput study on 3-4 materials.

I think this should be fine for the tutorials. Daniel told me that it is better to have a bit more tasks than can fir into 3 hours.

Tseplyaev self-assigned this

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