Crystal field calculation #22
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Codecov Report
@@ Coverage Diff @@
## develop #22 +/- ##
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+ Coverage 67.60% 68.43% +0.83%
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Files 62 64 +2
Lines 9996 10367 +371
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+ Hits 6758 7095 +337
- Misses 3238 3272 +34 |
…f there is only one defined group
Results still have a spin-down value for consistency but it is set equal to spin-up
Restrict bokeh to version 1.4 (adapted from move_aiida_fleur_methods branch)
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This pull request implements a small tool to calculate crystal field coefficients from data produced by Fleur (Max5) or KKR.
Moved from a private repository of mine to be able to be used in aiida-fleur
TODO:
..math:directive in the class docstringEDIT: The first issue is fixed by installing texlive in the docs actions (It makes this the longest running job ~2 min but I think its okay since pre-commit also takes 2 minutes)