new upcoming VASP hdf5 support capability #262

the-hampel · 2024-11-14T18:37:04Z

This PR adds new functionality to the TRIQS VASP interface for the upcoming release of VASP which will allow:

reading GAMMA occupation updates through a h5 archive vaspgamma.h5
writing all projectors and necessary information to create input for DMFT from the vaspout.h5 file
use symmetries in VASP and projectors

…chive

…y for old interface

…qs clone command

the-hampel and others added 9 commits October 23, 2024 15:17

[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 ar…

f57080a

…chive

Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc

75fbb9c

add missing os import

6f47a72

fix read error for tetrahedron data and eigs properties

26b355e

write deltaN only to vasp h5 if present, write to GAMMA text file onl…

692bc85

…y for old interface

update new vasp h5 interface to new structure

44d791d

Symmetric DFT implementation

7e99a2f

Symmetric DFT implementation - 2

f695c55

[ghactions] For pull_request events use target branch name in the tri…

13d975b

…qs clone command

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