Converted graph data structure creation (not be confused with the Crystal_Graph object) into c (using Cython as an interfacing layer). Still supports legacy graph creation if c-supported graph creation library import fails.
Overall average graph creation speedup: 3x
Overall average Crystal_Graph creation speedup: 2.4x
Overall average MD speedup (on GPU): ~2x (may be a noisy benchmark however)
Converted
graphdata structure creation (not be confused with theCrystal_Graphobject) into c (using Cython as an interfacing layer). Still supports legacy graph creation if c-supported graph creation library import fails.Overall average
graphcreation speedup: 3x Overall averageCrystal_Graphcreation speedup: 2.4x Overall average MD speedup (on GPU): ~2x (may be a noisy benchmark however)Benchmark on Ac2AgPb supercell: