Benchmarks for more lib.distances methods required

[richardjgowers]

We need benchmarks for the following functions:

• lib.distances.calc_bonds
• lib.distances.calc_angles
• lib.distances.calc_dihedrals

[RATED-R-SUNDRAM]

I would like up this issue please provide some more literature on whats expected as an output.

[olivia632]

can you give a link to this repository I want to help with this

[olivia632]

how can I help you create benchmarks for the following functions?

[olivia632]

as we have a built-in function for this we can use Timeit @richardjgowers

timeit.Timer(lib.distances.calc_bonds).timeit(number=number)

as in here number we refer a number of times we want the function to be executed

import timeit runs_no= 10 duration = timeit.Timer(lib.distances.calc_bonds).timeit(number = runs_no) avg_dur = dur/runs_no #tells the average duration print('On average it took {avg_dur} seconds')

[hmacdope]

Hi @olivia632, when we talk about benchmarks in this context, we mean automated benchmarks run by asv. Please read the information here to get more info on how to write benchmarks for use with asv.

[olivia632]

thanks i got it @hugo

On Sat, Mar 26, 2022 at 11:17 AM Hugo MacDermott-Opeskin < @.***> wrote:

Hi @olivia632 https://github.com/olivia632, when we talk about benchmarks in this context, we mean automated benchmarks run by asv. Please read the information here https://github.com/MDAnalysis/mdanalysis/tree/develop/benchmarks to get more info on how to write benchmarks for use with asv.

— Reply to this email directly, view it on GitHub https://github.com/MDAnalysis/mdanalysis/issues/3205#issuecomment-1079613028, or unsubscribe https://github.com/notifications/unsubscribe-auth/AWJJLOIMFFMKIRLZM7RQDWDVB2QITANCNFSM42KFL37Q . You are receiving this because you were mentioned.Message ID: @.***>

[olivia632]

https://asv.readthedocs.io/en/stable/writing_benchmarks.html can we do something with help of this

[BertinAm]

hello guys please i want to work on this issue, please can you help me with some detailed explanation of what am to do in other to solve it.

[manishsaini6421]

@richardjgowers i am working on it.