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commented
5 months ago Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system
This is only used when we have fewer systems than available threads.
For many system, this is between 5% slower and 20% faster than the previous code (likely due to the reorganization of the loop over samples). For a single system, this is up to 6x faster with 10 threads for the molecular_crystal benchmark file.
Requested by @andreagrisafi for use in SALTED!
📚 Documentation preview 📚: https://rascaline--293.org.readthedocs.build/en/293/