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OpenMM Python Virtual Environment
This page documents the creation of a Python virtual environment (virtualenv) containing the OpenMM software on the Caviness HPC system1). It assumes that the user is adding the software to the workgroup storage.
Prepare Workgroup Directory
Prepare to add software in the standard sub-directories of the workgroup storage:
[user@login01 ~]$ workgroup -g my_workgroup [(my_workgroup:user)@login01 ~]$ mkdir --mode=2775 --parent ${WORKDIR}/sw/tensorflow [(my_workgroup:user)@login01 ~]$ mkdir --mode=2775 --parent ${WORKDIR}/sw/valet
These commands create any missing directories. All directories created will have group-write and -inherit permissions.
1)
The steps should also work on the DARWIN HPC system, though with different package versions.