AMP is python-based and is designed to integrate closely with the Atomic Simulation Environment (ASE). In its most basic form, it has few requirements:

  • Python, version 2.7 is recommended
  • ASE
  • NumPy (>= 1.9 for saving data in ”.db” database format)
  • SciPy

Install ASE

We always test against the latest version (svn checkout) of ASE, but slightly older versions (>=3.9.0) are likely to work as well. Follow the instructions at the ASE website. ASE itself depends upon python with the standard numeric and scientific packages. Verify that you have working versions of NumPy and SciPy. We also recommend matplotlib in order to generate plots.

Check out the code

As a relatively new project, it may be preferable to use the development version rather than “stable” releases, as improvements are constantly being made and features added. We run daily unit tests to make sure that our development code works as intended. We recommend checking out the latest version of the code via the project’s bitbucket page. If you use git, check out the code with:

$ cd ~/path/to/my/codes
$ git clone

where you should replace ‘~/path/to/my/codes’ with wherever you would like the code to be located on your computer. If you do not use git, just download the code as a zip file from the project’s download page, and extract it into ‘~/path/to/my/codes’. Please make sure that the folder ‘~/path/to/my/codes/amp’ includes the script ‘’ as well as the folders ‘descriptor’, ‘regression’, ... At the download page, you can also find historical numbered releases.

Set the environment

You need to let your python version know about the existence of the amp module. Add the following line to your ‘.bashrc’ (or other appropriate spot), with the appropriate path substituted for ‘~/path/to/my/codes’:

$ export PYTHONPATH=~/path/to/my/codes:$PYTHONPATH

You can check that this works by starting python and typing the below command, verifying that the location listed from the second command is where you expect:

>>> import amp
>>> print(amp.__file__)