/FeAl_solution

Some calculations for FeAl solid solution and secondary phases

Primary LanguageJupyter NotebookBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

FeAl solution study

This repository stores all the code necessary to reproduce (at least stochastically) all the data, figures, and text for the atomistic simulations associated with MANSUCRIPTTBA.

Steps to run:

  1. Be in a unix environment
  2. Clone repo
  3. Create the necessary python environment using environment.yml
  4. (Optional, if you really want to re-run the whole project from scratch) If you have an existing pyiron installation on a compute cluster, and already have the queue adapter configured, then set the SERVER value in project.ipynb to match the server queue appropriate for single-core jobs taking <4 days. Otherwise set this value to None/remove all instances of server.queue = from the notebook, and make sure your machine is ready for a week of up-time...

With steps (0-2) you can already play around in example.ipynb, which will recreate one of the early manuscript figures with minimal computational cost.

The purpose here is simply to provide scientific reproducibility, not to supply a fully extensible/reusable/magical and beautiful software package, but nonetheless at least a little effort has been put into documentation and usability -- we hope it's helpful.

License

pyiron, the pyiron publication template, and this fork of it are all licensed under the BSD-3-Clause license which is included in the LICENSE file. In addition an CODE_OF_CONDUCT.md file is included to foster an open and welcoming environment.