Content of the repository
search-data
contains the relaxed structures sampled by ab initio random structure searching (AIRSS).hull-structure-files
contains the structures further relaxed using VASP and used for the convex hull construction.calcs
contains the raw calculation data export from AiiDA file repository for easy access. These data are also in theall-calc.aiida
archive file.all-calcs-data.aiida
is an AiiDA export file containing all calculation performed and reported in paper with their full provenance. This file can be imported into an AiiDA instance (aiida-core >= 1.6.3
). Raw data may also be access by simply unzipping the file.notebooks
contains the notebooks for data analysis and visualisation.figures
contains the figures in the PNG and the SVG format. The SVG figures are generated using Inkscape.visualisation
contains the structure files used for making the figure.
The provenance data stored in the all-calc-data.aiida
can be imported into a AiiDA database and allow the analysis in the notebooks
folder to be reproduced.
This file is hosted by Zenodo and not included in this repository becuase of the size.
A few dependencies needs to be installed:
aiida-core>=1.6.3
is the mean package of the AiiDA framework.aiida-vasp>2.0.1
contains the interface to VASP.ase
andpymatgen
are needed for the analysis.ase==3.21
andpymatgen==2020.10.20
were used in this project, but other compatible version should work as well.- additional requires in the
requirements.txt
.
A few more steps are needed to step up a new AiiDA profile before importing the archive. Please follow the installation instructions on the offical documentation.
The magic "%aiida" can be enabled by a file aiida_magic_register.py
in <home_folder>/.ipython/profile_default/startup
:
if __name__ == '__main__':
try:
import aiida
del aiida
except ImportError:
# AiiDA is not installed in this Python environment
pass
else:
from aiida.tools.ipython.ipython_magics import register_ipython_extension
register_ipython_extension()
Note that you may want to run ipython
once so the profile folers are created. If not, just
Once everything is in place, the following commands will import all data:
verdi archive import -G li-fe-s-o-paper -- all-calc-data.aiida
As each calculation/workflow is identified based on a unique ID (uuid), the analysis code in the notebook can be reused.