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aiida-vasp / parsevasp

A general parser for VASP
MIT License
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Update poscar.py #75

Closed IlyaFed closed 3 years ago

IlyaFed commented 3 years ago

https://www.vasp.at/wiki/index.php/POSCAR

In the cartesian mode the positions are scaled by the scaling factor.

codecov[bot] commented 3 years ago

Codecov Report

Merging #75 (8eaa212) into develop (151a5cb) will increase coverage by 1.39%. The diff coverage is 100.00%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #75      +/-   ##
===========================================
+ Coverage    78.24%   79.63%   +1.39%     
===========================================
  Files           10       12       +2     
  Lines         3102     3317     +215     
===========================================
+ Hits          2427     2641     +214     
- Misses         675      676       +1
Impacted Files Coverage Δ
parsevasp/poscar.py 68.74% <100.00%> (+3.44%) :arrow_up:
parsevasp/kpoints.py 70.69% <0.00%> (-0.16%) :arrow_down:
parsevasp/vasprun.py 83.13% <0.00%> (-0.03%) :arrow_down:
parsevasp/incar.py 68.52% <0.00%> (ø)
parsevasp/doscar.py 90.91% <0.00%> (ø)
parsevasp/eigenval.py 92.65% <0.00%> (ø)
parsevasp/outcar.py 91.72% <0.00%> (+0.88%) :arrow_up:
parsevasp/utils.py 77.36% <0.00%> (+4.54%) :arrow_up:

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espenfl commented 3 years ago

@IlyaFed Thanks a lot for this. Sorry for the long absence. Back at this again now. Will release a new version of parsevasp to including this. Adjusted so that it only scales positions when cartesian coordinates are used and added a few tests. Hope that is fine. Again, you contribution is greatly appreciated.