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JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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Inpgen calculation: Support for profiles #160

Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

Setting the profile is already supported via adding the explicit command line. This PR tries to make the support more concrete

codecov[bot] commented 2 years ago

Codecov Report

Merging #160 (2a4dd1d) into develop (943d966) will increase coverage by 0.43%. The diff coverage is 94.59%.

:exclamation: Current head 2a4dd1d differs from pull request most recent head b54394c. Consider uploading reports for the commit b54394c to get more accurate results

@@             Coverage Diff             @@
##           develop     #160      +/-   ##
===========================================
+ Coverage    55.07%   55.50%   +0.43%     
===========================================
  Files          118      118              
  Lines        13593    13733     +140     
===========================================
+ Hits          7486     7623     +137     
- Misses        6107     6110       +3
Impacted Files Coverage Δ
aiida_fleur/parsers/fleur_inputgen.py 80.51% <80.00%> (-0.19%) :arrow_down:
aiida_fleur/calculation/fleurinputgen.py 89.85% <100.00%> (+3.03%) :arrow_up:
tests/calculation/test_inpgen.py 89.62% <100.00%> (+3.90%) :arrow_up:
tests/parsers/test_inpgen_parser.py 100.00% <100.00%> (ø)
aiida_fleur/calculation/fleur.py 71.49% <0.00%> (-0.03%) :arrow_down:
aiida_fleur/data/fleurinp.py 91.47% <0.00%> (+0.06%) :arrow_up:
aiida_fleur/tools/plot/fleur.py 55.51% <0.00%> (+4.64%) :arrow_up:

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