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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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Bugfix in SCF workchain with partially defined `force_dict` #184

Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

Partially defined nested dicts in the wf_parameters would lead to some parameters not being defined

Now all nested dicts are merged (this should be standardized) with the defaults All accesses to wf_dict are moved from using .get to direct item access with the exception of filling in the defaults

This makes the scf workchain a bit more predictable and programming errors like this lead to an early exception and not a maybe cryptic error down the line, since some None ends up where it shouldn't

codecov[bot] commented 2 years ago

Codecov Report

Merging #184 (9dda93e) into develop (c8fbea6) will decrease coverage by 0.04%. The diff coverage is 64.51%.

@@             Coverage Diff             @@
##           develop     #184      +/-   ##
===========================================
- Coverage    71.06%   71.02%   -0.05%     
===========================================
  Files          121      121              
  Lines        14817    14884      +67     
===========================================
+ Hits         10530    10571      +41     
- Misses        4287     4313      +26
Impacted Files Coverage Δ
aiida_fleur/workflows/scf.py 69.94% <64.51%> (+0.21%) :arrow_up:
aiida_fleur/workflows/relax.py 52.91% <0.00%> (+1.45%) :arrow_up:

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