First Things First
Prior to the installation of the plugin, the core AiiDA and ASE modules have to
be set up on the target machine. In general, a simple
pip installation of the
official PyPi packages should suffice. More detailed installation instructions
and introductory tutorials are available
here for AiiDA
here for ASE.
Please make sure that the FHI-aims executable is in your
Installing the aiida-ase plugin
In order for AiiDA to communicate with ASE, the aiida-ase plugin has to be installed next. Unfortunately, the current PyPi image of aiida-ase is outdated and does not function properly with the most recent AiiDA version. Therefore, the development branch of the plugin has to be cloned from Github directly and installed locally via pip:
- Clone the project:
git clone https://github.com/aiidateam/aiida-ase
- Switch to the development branch, if necessary.
git checkout development
Optional, but recommended: Create a new virtual environment or enter the one where AiiDA and ASE are installed:
Install the package locally:
pip install . --use-feature=in-tree-build
Setting up the ASE code with AiiDA
Finally, the existing ASE installation has to be registered in AiiDA's database
as a new code. This can be achieved by calling
verdi code setup and setting the
label: "ase" description: "Atomic Simulation Environment." input_plugin: "ase.ase" on_computer: true remote_abs_path: "PATH/TO/PYTHON/EXECUTABLE" computer: "Computer label" prepend_text: " " append_text: " "
input_plugin refers to the calculation module exposed by
Please make sure to replace
remote_abs_path with the correct path to the
Python executable on your machine.
prepend_text can be used to e.g. activate a Python virtual
environment prior to code execution.