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.
Install OpenMM Python API to a specific directory
- Xinqiang Ding
- Posts: 33
- Joined: Tue May 05, 2015 2:27 pm
- Peter Eastman
- Posts: 2564
- Joined: Thu Aug 09, 2007 1:25 pm
Re: Install OpenMM Python API to a specific directory
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
- Posts: 23
- Joined: Mon Jan 18, 2016 11:39 am
Re: Install OpenMM Python API to a specific directory
I think the way to do this is to build the dists individually by running:
and/or
and then copying those to your python installation or put on your python path.
Code: Select all
make PythonSdist
Code: Select all
make PythonBdist