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Preparations

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 and here for ASE. Please make sure that the FHI-aims executable is in your $PATH.

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 Unfortunately, the current PyPi image of aiida-ase is outdated and does not function properly with the most recent AiiDA version.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:

  1. Clone the project:
git clone https://github.com/aiidateam/aiida-ase
  1. Switch to the development branch, if necessary.
git checkout development
  1. Optional, but recommended: Create a new virtual environment or enter the one where AiiDA and ASE are installed:

  2. 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 following parameters:

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: " "

Here, input_plugin refers to the calculation module exposed by aiida-ase. Please make sure to replace remote_abs_path with the correct path to the Python executable on your machine.

The field prepend_text can be used to e.g. activate a Python virtual environment prior to code execution.