Closed Alexsp32 closed 6 months ago
Need to re-work several bits of this PR since they're very memory-inefficient and some edge cases aren't covered.
DesorptionFrame - No views: 1.191380 seconds (7.33 M allocations: 486.175 MiB, 6.54% gc time, 84.50% compilation time: <1% of which was recompilation)
DesorptionFrame - With views: 0.401479 seconds (4.67 M allocations: 309.999 MiB, 6.78% gc time, 58.73% compilation time)
DesorptionAngle - No views: 0.645341 seconds (5.03 M allocations: 335.521 MiB, 4.93% gc time, 73.09% compilation time: 12% of which was recompilation)
DesorptionAngle - With views: 0.446124 seconds (4.71 M allocations: 313.256 MiB, 4.90% gc time, 61.16% compilation time)
I've merged in various changes to decrease the memory footprint of OutputDesorptionAngle
and OutputDesorptionTrajectory
and added a unit test for an example system, so I think this is now ready to be merged.
Nicely done!
@wgst there are a few new functions that could be useful for you
Changes:
DynamicsOutputs
for Desorption Angles and DynamicsVariables during desorption (#317)Structure
submodule.Analysis
submodule to contain functions needed for more complex analysis of MD trajectories.