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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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:sparkles: New WorkChain: `FleurCFCoeffWorkChain` #151

Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

Adds Workchain for calculating crystal field coefficients for 4f rare-earth elements

codecov[bot] commented 2 years ago

Codecov Report

Merging #151 (780e16b) into develop (943d966) will decrease coverage by 2.12%. The diff coverage is 15.85%.

:exclamation: Current head 780e16b differs from pull request most recent head 8578c5f. Consider uploading reports for the commit 8578c5f to get more accurate results

@@             Coverage Diff             @@
##           develop     #151      +/-   ##
===========================================
- Coverage    55.07%   52.95%   -2.13%     
===========================================
  Files          118      119       +1     
  Lines        13593    14368     +775     
===========================================
+ Hits          7486     7608     +122     
- Misses        6107     6760     +653
Impacted Files Coverage Δ
aiida_fleur/data/fleurinp.py 91.40% <ø> (ø)
aiida_fleur/workflows/orbcontrol.py 11.59% <4.08%> (-0.74%) :arrow_down:
aiida_fleur/tools/plot/fleur.py 47.41% <8.33%> (-3.46%) :arrow_down:
aiida_fleur/workflows/cfcoeff.py 9.20% <9.20%> (ø)
aiida_fleur/tools/StructureData_util.py 75.59% <75.00%> (-0.07%) :arrow_down:
tests/test_entrypoints.py 100.00% <100.00%> (ø)
tests/test_workflows_builder_init.py 100.00% <100.00%> (ø)
tests/tools/test_StructureData_util.py 99.18% <100.00%> (+0.03%) :arrow_up:

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