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atomec-project / atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
https://atomec-project.github.io/atoMEC/
BSD 3-Clause "New" or "Revised" License
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Fix an error in the Hartree potential #196

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

There was an issue in the calculation of the Hartree potential, because the summation of the upper and lower parts of the integral was not correctly syncronised. This fixes that issue.

N.B. this changes all results, so tests also have to change.

codecov[bot] commented 1 year ago

Codecov Report

Merging #196 (f414947) into develop (bb981c0) will decrease coverage by 0.08%. The diff coverage is 75.00%.

@@             Coverage Diff             @@
##           develop     #196      +/-   ##
===========================================
- Coverage    91.83%   91.76%   -0.08%     
===========================================
  Files           14       14              
  Lines         2389     2391       +2     
===========================================
  Hits          2194     2194              
- Misses         195      197       +2
Files Changed Coverage Δ
atoMEC/staticKS.py 95.57% <75.00%> (+0.01%) :arrow_up:

... and 1 file with indirect coverage changes