search

aiida-vasp / parsevasp

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

Updated parsing of total energies #59

Closed espenfl closed 3 years ago

espenfl commented 3 years ago

The final tag previously used for the last ionic step is replaced by last in order to release final for use for e.g. the total energy that is present after the electronic steps are complated (includes potential corrections). In addition, we remove the two entries (initial and final that was previously present for static runs). For static runs, only one entry is now returned. This means that now, if one needs both the initial and last property, the only way to get this is by parsing all the ionic entries by enabling status=all. In addition it is now possible to parse multiple total energy types. Tests have also been modified accordingly.

codecov[bot] commented 3 years ago

Codecov Report

Merging #59 (c15657b) into develop (bff4ce1) will increase coverage by 0.27%. The diff coverage is 97.73%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #59      +/-   ##
===========================================
+ Coverage    78.14%   78.40%   +0.27%     
===========================================
  Files            9        9              
  Lines         3009     3004       -5     
===========================================
+ Hits          2351     2355       +4     
+ Misses         658      649       -9
Impacted Files Coverage Δ
parsevasp/vasprun.py 82.97% <97.73%> (+0.59%) :arrow_up:
parsevasp/stream.py 91.77% <0.00%> (-0.58%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update bff4ce1...c15657b. Read the comment docs.