search

votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
29 stars 15 forks source link

Fix the fact that a fragment can be made of one atom only #690

Closed gtirimbo closed 3 years ago

gtirimbo commented 3 years ago

A fragment can have only one atom. This should fix the problem.

codecov[bot] commented 3 years ago

Codecov Report

Merging #690 (3356319) into master (4449a8a) will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           master    #690   +/-   ##
======================================
  Coverage    51.3%   51.3%           
======================================
  Files         294     294           
  Lines       26816   26816           
======================================
  Hits        13770   13770           
  Misses      13046   13046

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 4449a8a...3356319. Read the comment docs.

JensWehner commented 3 years ago

what is holding this up?

JensWehner commented 3 years ago

@votca-bot changelog: Fixed bug in mapping