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Basics tutorial
#16
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flokno
opened
1 year ago
flokno
commented
1 year ago
[x] cutoff/supercell convergence --> sampling tutorial
https://github.com/tdep-developers/tdep-tutorials/pull/27
[x] refine structure / structure preparation
[x] add script to
tdeptools
@flokno
https://github.com/tdep-developers/tdep-tutorials/pull/17
[x] parsing
[x] add small input file
[x] test
https://github.com/flokno/tools.tdep/blob/main/tdeptools/scripts/tdep_parse_output.py
[x] VASP @johkl
[x] FHI-aims @flokno
[ ] Abinit @OrbitalC @jpabatista
[ ] Siesta @RobertaFarris93
[x] QE @flokno
[ ] Dielectric Abinit: @OrbitalC @jpabatista, see
https://github.com/flokno/tdep-tutorials/tree/fk_raman_tutorial/00_preparation/qe_dielectric_tensors
,
https://github.com/flokno/tools.tdep/blob/main/tdeptools/scripts/ase_join_pw_ph.py
[x] #19
tdeptools
@flokno https://github.com/tdep-developers/tdep-tutorials/pull/17