Install OpenMM Python API to a specific directory

[Xinqiang Ding]

Hello OpenMM Team,

I am trying to compile OpenMM from source and install the Python API under my home directory on a cluster for which I don't have root access. The PYTHON_EXECUTBLE variable is set to the python executable provided by the cluster administer. When I run "make PythonInstall", OpenMM tries to put the Python API to a directory for which I don't have writing permission. How can I tell OpenMM to install the python wrapper to a specific directory under my home directory?

Thanks.

[Peter Eastman]

Usually it's best to install your own Python inside your home directory. That way you aren't limited by whatever is preinstalled on the cluster (which often is a fairly old version), and you can easily install whatever packages you want. I generally use Miniconda (https://docs.conda.io/en/latest/miniconda.html).

[Samuel Lotz]

I think the way to do this is to build the dists individually by running:

Code: Select all

make PythonSdist

and/or

Code: Select all

make PythonBdist

and then copying those to your python installation or put on your python path.