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Preparations

Webinar Participants

For the participants of the hands-on session on AWS, there is no need to follow these preparations, everything will be available on the cluster for you. Please consult the README.md that will be in your home directory for further details.

1. Download the tutorial material

You can download all of the tutorial material either as a tarball, or, if you are familiar with git, with the following command:

git clone git@gitlab.com:FHI-aims-club/tutorials/finding-transition-states-with-aimschain.git

2. Install FHI-aims

Info

This tutorial has been tested with FHI-aims version 240920.

The installation of FHI-aims follow the instructions

  1. on this page: https://fhi-aims-club.gitlab.io/tutorials/cmake-tutorial/,
  2. or on our wiki (with several templates for different architectures): https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/CMake%20Tutorial,
  3. or, alternatively, download and read the manual.

3. Install aimsChain

aims-chain is package for finding minimum energy path and transition state, for FHI-aims. You can simply install it via:

pip3 install --user aims-chain

4. Install clims

clims is a command-line interface for materials simulations for FHI-aims. It simplifies and streamlines the generation of input files. clims requires at least Python 3.9. You can simply install it via:

pip3 install --user clims

More information can be found in the README of clims.