aiidaplugins / aiida-lammps

LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
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`LAMMPSBaseParser`: Fix the parsing of the performance data #65

Closed sphuber closed 1 year ago

sphuber commented 1 year ago

The parser attempts to extract the measure of the steps per second from the logfile through a regex to match the following syntax:

Performance: 39.271 ns/day, 0.611 hours/ns, 45452.422 timesteps/s

However, this line can also appear in the form:

Performance: 140354.357 tau/day, 324.894 timesteps/s, 162.447 Matom-step/s

The regex is updated to be indifferent as to the position of the measure and simply look for the float preceding the timesteps/s marker. A test is added with an example log file with the latter format.

codecov[bot] commented 1 year ago

Codecov Report

Merging #65 (bbd1c0c) into develop (3167f7f) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff            @@
##           develop      #65   +/-   ##
========================================
  Coverage    90.24%   90.24%           
========================================
  Files           32       32           
  Lines         2439     2439           
========================================
  Hits          2201     2201           
  Misses         238      238           
Flag Coverage Δ
pytests 90.24% <100.00%> (ø)

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
aiida_lammps/common/raw_parsers.py 83.20% <100.00%> (ø)

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