Python software on Archer

For running Python on work nodes on Archer, there are python-compute (native) and anaconda-compute modules available. Users are discouraged from using anaconda-compute because it is not optimised for running on Archer. There are some preinstalled packages for python-compute and they begin with pc-. For installation of additional packages, virtual environments are encouraged.

For more info see: http://www.archer.ac.uk/documentation/user-guide/python.php

When compiling Python software (like PySCF) Archer by default builds all libraries as static libraries. This leads to errors like:

ImportError Cannot import name ...

Or other errors.

To prevent dynamic libraries from becoming static you must:

export CRAYPE_LINK_TYPE=dynamic

For more information see: http://www.archer.ac.uk/documentation/user-guide/development.php#sec-4.6