Aryaman-Chaudhri

Hi @ChinmayRout9040895625 , are you still working on this issue? I was interested in contributing here and wanted to confirm before starting.

Hi @orbeckst , These results are for cutoff of 15 Angstrom , Scipy turned out to be significantly faster, Benchmark Results (MDAnalysis vs SciPy): N=100:Tree Build (714μs vs 81μs), Query...

```python import MDAnalysis as mda import numpy as np from MDAnalysis.lib.pkdtree import PeriodicKDTree from scipy.spatial import cKDTree class benchmark_test_scipy(): #taken parameters of various sizes for analysis params=([100,1000,10000,100000]) param_names = (['number_of_atoms'])...

Hello @orbeckst , the above is the current code used for benchmarking , i will include the capped_distance_array in my code and test all 3 against different values and then...

Hello @orbeckst , It appears that Scipy is faster for smaller cutoff but as we increase cutoff size capped distance becomes faster , as we increase the value of N...

```python #taken parameters of various sizes for analysis params=([100,1000,10000,100000],[20,30,36,42,48,50,60]) param_names = (['number_of_atoms', 'cutoff']) def setup(self, number_of_atoms , cutoff): self.box = np.array([170.0, 70.0, 120.0, 90.0, 90.0, 90.0] , dtype=np.float32) self.positions =...

Hello @orbeckst , I ran benchmark of pdktree vs capped distance for triclinic cases too , capped distance proved to be much faster , .Here is the data . Cutoff...

Hi @orbeckst, I know you are busy, but could you please take a look at the benchmark results I posted above? I'd like to move forward with the PR if...

Hi everyone , I've started working on this , will post updates as I make progress.

Hi , @apayne97 , @orbeckst , I have completed my work , this is the repository, https://github.com/Aryaman-Chaudhri/MDAnalysis-lDDT , please review and give any necessary feedback. Thanks!