Migrating code we don't want to merge with QE into a utilities folder #128
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…. N.B. this is a work in progress
…pmans into moving_wan2odd_out_of_qe7
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Hello @elinscott! Thanks for updating this PR.
Comment last updated at 2022-03-17 12:00:53 UTC |
degennar
reviewed
Mar 14, 2022
@elinscott Not my fault here :) |
Ignore this -- there are so many different ways |
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I just had a quick look through the python modifications and it is all looking good! |
…e inside utils/src
…ing the Wannierize workflow for init_orbitals=kohn-sham
….inc does not exist
…pmans into moving_wan2odd_out_of_qe7
degennar
approved these changes
Mar 17, 2022
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This PR moves all of the custom modifications to QE that will not be merged with the official version of QE, and puts these in a new folder
quantum_espresso/utils. This folder contains the now independentwann2kcpprogram (previouslypw2wannierusing thewann2odd/ks2oddmodes), in addition tomerge_evcandepsilon.Furthermore,
merge_evchas been made totally independent from all the QE routines (not committed yet).The creation of the new
wann2kcprequired the creation of the associated calculator, dictionary and related functions. In parallel, alsoasehas been updated (newwann2kcpcalculator).