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migrate to openbabel native pbc; support LAMMPS non-orthogonal box #152

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merged 3 commits into from
Oct 22, 2022

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@njzjz njzjz commented Oct 22, 2022

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@njzjz njzjz changed the title migrate to openbabel native pbc migrate to openbabel native pbc; support LAMMPS non-orthogonal box Oct 22, 2022
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codecov bot commented Oct 22, 2022

Codecov Report

Base: 90.10% // Head: 89.96% // Decreases project coverage by -0.13% ⚠️

Coverage data is based on head (d7bb810) compared to base (d71b9da).
Patch coverage: 86.36% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #152      +/-   ##
==========================================
- Coverage   90.10%   89.96%   -0.14%     
==========================================
  Files           7        7              
  Lines         647      648       +1     
==========================================
  Hits          583      583              
- Misses         64       65       +1     
Impacted Files Coverage Δ
mddatasetbuilder/detect.py 94.55% <86.36%> (-0.48%) ⬇️

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@njzjz njzjz merged commit e0bdca6 into tongzhugroup:master Oct 22, 2022
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