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Adding torque exchange to lammps/liggghts integration #512
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #512 +/- ##
===========================================
- Coverage 44.24% 31.73% -12.51%
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Files 166 158 -8
Lines 7567 6393 -1174
===========================================
- Hits 3348 2029 -1319
- Misses 4219 4364 +145
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
This PR also:
lammps
to based onatoms
structure, rather than forces table.omega
andtorque
to thesimplepart
. They can be optionally exported to log files with<Log ... rotation="true"/>