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vasp h5 interface #88

Merged
merged 2 commits into from
Jan 14, 2025
Merged

vasp h5 interface #88

merged 2 commits into from
Jan 14, 2025

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the-hampel
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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 the-hampel merged commit 17c3db0 into unstable Jan 14, 2025
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