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new upcoming VASP hdf5 support capability #262

Merged
merged 10 commits into from
Jan 9, 2025
Merged

new upcoming VASP hdf5 support capability #262

merged 10 commits into from
Jan 9, 2025

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the-hampel
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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

the-hampel and others added 9 commits January 9, 2025 12:01
@the-hampel
[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 ar…
a33dfba 
…chive
@the-hampel
Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc
5ed0ef6
@the-hampel
add missing os import
27a2586
@the-hampel
fix read error for tetrahedron data and eigs properties
d67d70d
@the-hampel
write deltaN only to vasp h5 if present, write to GAMMA text file onl…
4b7f63d 
…y for old interface
@the-hampel
update new vasp h5 interface to new structure
c8fd1e4
@the-hampel
Symmetric DFT implementation
8c66f1c
@the-hampel
Symmetric DFT implementation - 2
d4b129f
@the-hampel
use IBZ kpoint list for writing GAMMA vaspgamma.h5
de701d1 
* use IBZ kpoint list for writing GAMMA vaspgamma.h5
* make vaspgamma.h5 default
* write n_k_ibz into dft_misc_input so in can be used inside of sumk
* write n_k_ibz into seed.ctrl json file
* change ref h5 files for VASP tests by adding n_k_ibz
* add new svo converter test
@the-hampel the-hampel force-pushed the dev_vasp_h5 branch 2 times, most recently from 19cef6e to 4e2a761 Compare January 9, 2025 13:27
the-hampel
the-hampel commented Jan 9, 2025
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Ready to be merged

@the-hampel the-hampel merged commit 2a8acf4 into unstable Jan 9, 2025
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