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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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Improve out of memory/walltime error handlers #185

Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

The out of memory error can also occur after several iterations if the mixing_history no longer fits into memory. For this reason atleast check for a cdn_last.hdf file and if found reuse it

The out of walltime memory handler no longer instantly kills the workflow if no charge density is available. The charge density is ignored in this case

codecov[bot] commented 2 years ago

Codecov Report

Merging #185 (ddb39a8) into develop (c6984c3) will increase coverage by 0.05%. The diff coverage is 100.00%.

@@             Coverage Diff             @@
##           develop     #185      +/-   ##
===========================================
+ Coverage    71.06%   71.12%   +0.05%     
===========================================
  Files          121      121              
  Lines        14818    14845      +27     
===========================================
+ Hits         10531    10558      +27     
  Misses        4287     4287
Impacted Files Coverage Δ
aiida_fleur/workflows/base_fleur.py 91.19% <100.00%> (+0.33%) :arrow_up:
tests/workflows/test_base_fleur_workchain.py 94.85% <100.00%> (+0.40%) :arrow_up:

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