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Add initial asv benchmarks #13
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## master #13 +/- ##
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- Coverage 92.09% 91.40% -0.69%
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Files 72 73 +1
Lines 7564 7621 +57
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- Misses 598 655 +57
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I have now update this PR to include an additional We could do a similar multiparameter calculation for the original
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I have now refactored the benchmarks back into a single file with three different timing suites
I think it's a little cleaner in a single file and the results are easier to parse compared to the earlier commits. Something for you to consider if you like not including the time for the qccalcs in the properties calculations in TimePropertiesDQC If you like the overall structure of the benchmarks then some other things to consider are do we want to include more Some other potential things include
Looking forward to hearing what else, if anything you might like. Also let me know if you have problems running the benchmarks, some helpful commands are
which will run the |
If you're curious you can also do some profiling with asv and vizualize with snakeviz as follows
This is quite interesting as it looks like a lot of time is spent making calls to this function dqc/dqc/hamilton/orbconverter.py Lines 99 to 107 in 0fe821f
which would likely be faster on a gpu :-) Anyway, just fun to play with! If you find the asv docs to detailed I wrote a simple asv benchmarking guide for a project where I am a maintainer, and it's got info on the commands that at least I tend to use the most |
Nice! Thank you very much for the benchmarking. Would you mind to add a README.md file in the |
This PR begins work towards #12 by adding an initial airspeed velocity compatible benchmark. airspeed velocity must be installed and configured to run them.
Right now it includes just one benchmark file that has benchmarks for both dqc and PySCF. These could be split into two files if preferred.
I also just include a couple simple energy calculations for two molecules, based this notebook.
In my mind this PR is really just illustrative to give a sense of what might be possible. We can either continue discussion on what we want to include in #12 or here.
Here are the results of benchmarks on my 2019 macbook pro