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cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
GNU General Public License v3.0
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Fix/setup #19

Closed jennyfothergill closed 3 years ago

jennyfothergill commented 3 years ago

This should fix the singularity container not finding the compound/ff files.

codecov[bot] commented 3 years ago

Codecov Report

Merging #19 (29fb4e4) into master (bd712e2) will increase coverage by 0.17%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #19      +/-   ##
==========================================
+ Coverage   98.56%   98.73%   +0.17%     
==========================================
  Files           5        6       +1     
  Lines         139      158      +19     
==========================================
+ Hits          137      156      +19     
  Misses          2        2
Impacted Files Coverage Δ
planckton/init.py 100.00% <100.00%> (ø)
planckton/sim.py 97.05% <100.00%> (+0.28%) :arrow_up:
planckton/utils/utils.py 100.00% <100.00%> (ø)
jennyfothergill commented 3 years ago

oh man, I just realised I based this PR off the hoomd update 🤦 I'll fix it now.

jennyfothergill commented 3 years ago

see #20 instead