Notes from the Oslo workshop
Espen edited this page Sep 27, 2019
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- early implementation of running force fields with VASP6
- early HDF5 parser
- error handling
- auto spread settings
- need to get estimate of total memory usage from VASP (idea now is to calculate this outside VASP by collecting all the allocations and make a formula from this)
- spglib in VASP to be able to perform preruns to get IBZKPT
- complete parser for HSE, GW and FPMD runs
- complete basic workchains for HSE, GW, FPMD etc.
- consider to do parsing on the cluster side
- ability to monitor calculation while it is running and act, return to the workchain