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✨ NEW: Add FleurHubbard1WorkChain #162

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Add Workchain for performing Hubbard 1 calculations

@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 2 times, most recently from 9630f2b to cacfbdb Compare March 31, 2022 10:16
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codecov bot commented Mar 31, 2022

Codecov Report

Base: 77.00% // Head: 76.22% // Decreases project coverage by -0.77% ⚠️

Coverage data is based on head (9426197) compared to base (526248c).
Patch coverage: 27.61% of modified lines in pull request are covered.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop     #162      +/-   ##
===========================================
- Coverage    77.00%   76.22%   -0.78%     
===========================================
  Files          119      120       +1     
  Lines        14808    15042     +234     
===========================================
+ Hits         11403    11466      +63     
- Misses        3405     3576     +171     
Impacted Files Coverage Δ
aiida_fleur/workflows/hubbard1.py 17.70% <17.70%> (ø)
aiida_fleur/workflows/scf.py 72.29% <60.00%> (-0.67%) ⬇️
aiida_fleur/calculation/fleur.py 71.82% <75.00%> (-0.05%) ⬇️
tests/test_entrypoints.py 100.00% <100.00%> (ø)
tests/test_workflows_builder_init.py 100.00% <100.00%> (ø)

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@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 3 times, most recently from f1ae2ff to 20923fe Compare April 7, 2022 09:23
@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 4 times, most recently from 67f727c to f130efe Compare April 13, 2022 08:50
@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 4 times, most recently from fbaa20b to 6ef377d Compare May 5, 2022 12:42
@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 4 times, most recently from c4db3f2 to 74ab2c0 Compare July 4, 2022 22:01
@janssenhenning janssenhenning force-pushed the hubbard1_wc branch 3 times, most recently from 4ce4fc4 to f4b77d5 Compare July 25, 2022 14:17
janssenhenning and others added 23 commits September 21, 2022 13:33
For now all files are retrieved. It might be better to limit the
data
the previous condition would abort always if the criteria were reached
Otherwise return_results is executed twice
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