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

Single-file installer

If your compute environment cannot reach Anaconda Cloud, you can install the conda environment via a single-file installer.

1. Navigate to the Releases page for openff-benchmark.

2. For the most recent release in the list, click on the Assets dropdown, and download the ubuntu-latest_py3.7.sh.zip file. This is ~1GB, so the download may take a moment.

3. Upload the file to your compute environment/cluster.

4. Unzip with unzip ubuntu-latest_py3.7.sh.zip.

5. Run the installer with: bash <unzipped-dir/install-script.sh> -b -p miniconda3, substituting the name of the unzipped directory and the install script.

6. Add conda executable to your environment with source miniconda/etc/profile.d/conda.sh.

7. Activate the base environment with conda activate. This will be the name of your environment instead of openff-benchmark-optimization, which you will see used elsewhere.

To make it easy to load this environment at will, we recommend you create an openff-benchmark-optimization.sh file with the following contents:

source miniconda/etc/profile.d/conda.sh
conda activate

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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