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MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.
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performance benchmarks for dihedral analysis #2710

Open orbeckst opened 4 years ago

orbeckst commented 4 years ago

With the merge of PR #2706 , the performance of the Ramachandran analysis tool improved markedly. It would be nice to see the improvements in the automatic performance benchmarks (see https://github.com/MDAnalysis/benchmarks with https://github.com/MDAnalysis/benchmarks/wiki).

orbeckst commented 4 years ago

cc @lilyminium @richardjgowers @tylerjereddy

tylerjereddy commented 4 years ago

To clarify, are you suggesting that we need new asv benchmarks to cover those improvements/parts of the code, or that we should expect to see them showing up soon?

orbeckst commented 4 years ago

We have to write new benchmarks.

Am 03.06.2020 um 19:15 schrieb Tyler Reddy notifications@github.com:

 To clarify, are you suggesting that we need new asv benchmarks to cover those improvements/parts of the code, or that we should expect to see them showing up soon?

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub, or unsubscribe.

hmacdope commented 2 years ago

There are now some benchmarks for .lib.distances.calc_dihedrals. Does this close this issue?