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yambo-code / yambopy

Python scripts to manage and postprocess quantum espresso and yambo calculation.
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Thorough check and testing of qepy #19

Open palful opened 2 years ago

palful commented 2 years ago

The qepy submodule should be tested to make sure everything is up-to-date with respect to new QE xml outputs.

In particular it comes to mind:

  1. Reading and plotting of projected wave functions (fix already available, taken from Aiida).
  2. Unfolding of the bands from (defected) supercell to unit cell.
alexmoratalla commented 2 years ago

I have made some changes in projwfcxml.py to read QE versions 6.7 and 7.0. I have added a variable called qe_version. This work is in my yambopy repo. I will merge when is ready.