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Any update to the workflow will be distributed via an update to this environment.

Installing openff-benchmark for testing

While we are testing the package, you will need to clone and install the openff-benchmark package from source:

conda activate openff-benchmark-optimization
git clone https://github.com/openforcefield/openff-benchmark.git
cd openff-benchmark
pip install -e .

This will make the openff-benchmark CLI available to you.

Software Updates

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.

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