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epfl-theos / koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
https://koopmans-functionals.org
GNU General Public License v2.0
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Fork QE and Wannier90 #10

Closed degennar closed 3 years ago

degennar commented 4 years ago

We need to add a link to the most recent version of QE (for the moment we are aligned with qe-6.5) and Wannier90. Can we maybe do that as in python_KI with ASE?

elinscott commented 4 years ago

This was not resolved with PR #7

elinscott commented 4 years ago

Just a few notes on this: instead of what you suggested in PR #7 (having a script that hacks the pw2wannier code) I suggest we create a fork of the pw2wannier code. You would then add your local modifications to this fork, and then this fork can be a submodule of the koopmans repo.

elinscott commented 4 years ago

Forking is a sensible way of tracking the main pw2wannier code while retaining your local modifications