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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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Add y6 (qubekit parameters) #91

Closed gwenwhite closed 2 years ago

gwenwhite commented 2 years ago

The missing parameters for y6 were added to the opv_gaff.xml file. These parameters were calculated using QUBEKit.

codecov[bot] commented 2 years ago

Codecov Report

Merging #91 (ad790bb) into master (d3cb512) will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #91   +/-   ##
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  Coverage   98.44%   98.44%           
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  Files           6        6           
  Lines         193      193           
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  Hits          190      190           
  Misses          3        3
gwenwhite commented 2 years ago

I have also added the Y6-gaff_typed.mol2 to the compounds folder but since .mol2 files are listed in the .gitignore file, it wont recognize the change. Is there another way I can push the .mol2 file?