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More userfriendly Workchain outputs #148
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I think this is a nice idea, however in my opinion the concept is not general enough. |
The
FleurSCFWorkChain
has these outputs at the momentMaking the process of restarting a calculation from the converged charge density relatively verbose
Either
or something similar
I think we can make this easier by making more use of the
expose_outputs
functionality in aiida where appropriateSo my proposal for the SCF workchain would be
@Tseplyaev @broeder-j Is there any downside to this approach that I overlooked?
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