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vasp h5 interface #88

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the-hampel wants to merge 2 commits into unstable from dev_vasp_h5

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the-hampel commented Oct 25, 2024

This PR allows to use upcoming TRIQS h5 interface of Vasp:

read OSZICAR information from vaspout.h5 if available
introduce a new tag mpi_exe to allow fine grained control over mpi env
introduce safety checks for CSC DFT+DMFT calculation in Vasp by cross-checking the current iteration number of the DFT scf steps

the-hampel and others added 2 commits

October 25, 2024 09:34


          [feat] write / read Vasp CSC from h5

3780b7f


          [feat] add mpi_exe flag and update to latest vasp h5 interface

the-hampel force-pushed the dev_vasp_h5 branch from 299127f to 8576991 Compare

October 25, 2024 07:48

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