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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Update cp2k advanced parser #104

Closed mpougin closed 1 year ago

mpougin commented 1 year ago

Update Cp2k-Parser to include output of MD runs for CP2K 9.1. Tested on CP2K-7.1 and CP2K-9.1

mpougin commented 1 year ago

@kjappelbaum, the test fails due to rounding errors as mentioned here #102 If you see no issues merging should be fine

codecov-commenter commented 1 year ago

Codecov Report

Merging #104 (ac28964) into develop (36031df) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff            @@
##           develop     #104   +/-   ##
========================================
  Coverage    70.69%   70.69%           
========================================
  Files           33       33           
  Lines         2798     2798           
========================================
  Hits          1978     1978           
  Misses         820      820
Impacted Files Coverage Δ
aiida_lsmo/parsers/parser_functions.py 84.10% <100.00%> (ø)

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mpougin commented 1 year ago

thanks for your feedback @kjappelbaum . No idea why the tests pass now