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Whenever we need to update any of the software with bug fixes or improvements we will update the conda environment above. To install these updates it is recommended that you remove the current working environment with conda env remove -n openff-benchmark-optimization and install again using the instructions above.

Compute Approaches

Multiple compute options have been created to allow users to generate the QM and MM optimizations required for the benchmark. The main difference between these is the use of a long-running self-hosted QCFractal server instance to store and collect all data during the benchmark.

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