276 add bandstructure support for qe

[ndaelman-hu]

close #276

[coveralls]

Pull Request Test Coverage Report for Build 13662161373

Details

• 30 of 61 (49.18%) changed or added relevant lines in 3 files are covered.
• 75 unchanged lines in 5 files lost coverage.
• Overall coverage decreased (-0.07%) to 92.986%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
electronicparsers/quantumespresso/parser.py	24	55	43.64%

Files with Coverage Reduction	New Missed Lines	%
electronicparsers/edmft/parser.py	4	65.18%
electronicparsers/magres/parser.py	7	74.03%
electronicparsers/soliddmft/parser.py	12	94.65%
electronicparsers/abacus/parser.py	19	94.26%
electronicparsers/quantumespresso/parser.py	33	91.34%

Totals
Change from base Build 13653178014:	-0.07%
Covered Lines:	35845
Relevant Lines:	38549

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💛 - Coveralls

[ladinesa]

it appears that Band is a another module, in order to be consistent with the other qe nodule parsers, i suggest we make this also a separate parser. we unify them in the new parsers.

[ndaelman-hu]

it appears that Band is a another module, in order to be consistent with the other qe nodule parsers, i suggest we make this also a separate parser. we unify them in the new parsers.

Yes, but the bandstructure calculation requires both a PWSCF calculation, as well as, a BAND calculation.
I'm fine splitting off BAND into its own module, but where should the processing of their combination occur?
Moreover, do you have an example of another module?

[ladinesa]

it appears that Band is a another module, in order to be consistent with the other qe nodule parsers, i suggest we make this also a separate parser. we unify them in the new parsers.

Yes, but the bandstructure calculation requires both a PWSCF calculation, as well as, a BAND calculation. I'm fine splitting off BAND into its own module, but where should the processing of their combination occur? Moreover, do you have an example of another module?

the other parsers are xspectra epw and phonon. they also require a pwscf calulation

[ndaelman-hu]

Migrated to nomad-coe/workflow-parsers#55