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aiida-vasp / parsevasp

A general parser for VASP
MIT License
13 stars 13 forks source link

Add parsing of timing data and NELM, NSW #50

Closed zhubonan closed 3 years ago

zhubonan commented 3 years ago

Timing data can be very useful for benchmarks, convergence testings. The extraction of NELM/NSW is needed for determining whether the electronic/ionic convergence is reached since vasp always pretends they are converged once the maximum step is reached.

codecov[bot] commented 3 years ago

Codecov Report

Merging #50 (f25346e) into develop (db562db) will increase coverage by 0.40%. The diff coverage is 95.24%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #50      +/-   ##
===========================================
+ Coverage    75.00%   75.40%   +0.40%     
===========================================
  Files            9        9              
  Lines         2896     2938      +42     
===========================================
+ Hits          2172     2215      +43     
+ Misses         724      723       -1
Impacted Files Coverage Δ
parsevasp/vasprun.py 81.68% <91.67%> (+0.37%) :arrow_up:
parsevasp/outcar.py 93.60% <100.00%> (+1.08%) :arrow_up:

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zhubonan commented 3 years ago

@espenfl Can you have a look at this one? the last commit has implemented the event parser as well.

espenfl commented 3 years ago

Awesome @zhubonan. Thanks a lot for the contribution. Merging now.