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Describe the behavior you would like added to mBuild
It seems that the coordinate transforms module can be made a little faster by using vectorization and eliminating unnecessary calculations. This becomes more important when dealing with large compounds.
Describe the behavior you would like added to mBuild
It seems that the coordinate transforms module can be made a little faster by using vectorization and eliminating unnecessary calculations. This becomes more important when dealing with large compounds.
Describe the solution you'd like
remove the unnecessary Tinv calculation
mbuild/mbuild/coordinate_transform.py
Line 70 in 8bc9234
vectorize the creation of transform matrices
parallelize the application of coordinate transforms for large objects
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