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Add SOC & multiple PROCAR
parsing functionalities
#3890
Conversation
Thanks for the PR @kavanase! It looks like we have a merge conflict before we can merge, otherwise this looks great. |
No worries! Yep merge conflict came from some updates in the master branch since opening this, resolved now! |
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Signed-off-by: Seán Kavanagh <[email protected]>
Just to bump, I think this PR is all ready to go. Fixed the merge conflict that had been introduced with the updated |
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thanks @kavanase! 👍
This PR implements the
PROCAR
parsing functionality fromeasyunfold
discussed in #3722; namely the ability to parsePROCAR
s from spin-orbit coupling (SOC) VASP calculations (i.e. withLSORBIT = True
), and the ability to parse multiplePROCAR
files together (without wasting time parsing duplicate k-points etc; e.g. if the user has performed split hybrid DFT band structure calculations).Also adds some further attributes to
Procar
;is_soc
,kpoints
,occupancies
,eigenvalues
and (whenis_soc
isTrue
)xyz_data
which gives the projections data along the x/y/z magnetisation projections.Tests added for parsing SOC
PROCAR
s, and parsing multiplePROCAR
s – including when they are SOC andLORBIT = 14
(so phase factors also included and being parsed correctly).