Benchmarking and performance tracking tools for adcc
Running the benchmarks
First install airspeed velocity
apt install ccache or
brew install ccache).
Then activate the
ccache environment and run the benchmarks:
. setup_environment.sh asv run
If you are running on a cluster, where you can spare some
computational time, you can set the environment variable
to enable running the expensive benchmarks as well.
Scope of the benchmark suite
Currently the benchmark suite covers a few individual steps of the ADC calculation as well as multiple fulrun testcases, where both SCF and ADC is run on a problem. For the latter cases both computational time and memory usage is benchmarked.
The fullrun ADC test cases include:
- Small atoms and molecules: Water, silane, neon
- Medium-sized molecules: Paranitroaniline, Noradrenaline
Adding new fullrun testcases
Adding new fullrun benchmark cases can be achieved by adding a molecule to the file benchmarks/Cases.py.