ajulik1997 / testgrids

Work towards automatic fine-grid determination of CASTEP OTF pseudopotentials

testgrids

A Python3 script for work towards automatic fine-grid determination of CASTEP OTF pseudopotentials

Description • Readme • Authors

Description

testgrids.py is a script written in Python 3 that automates the creation, submission and analysis of CASTEP jobs in order to determine the optimal FINE_GRID_SIZE value for that simulation.

This script is able to automatically generate custom data sets with a uniformly varying FINE_GRID_SIZE parameter, which are then submitted as CASTEP jobs to a SLURM Workload Manager queue. The data from completed (or failed) jobs is then aggregated, analysed, plotted and summarised into both machine- and human-readable files.

Ultimately, the goal of any future work on this script would be the determination of a set of FINE_GMAX values corresponding to FINE_GRID_SIZE precision levels from COARSE to EXTREME for all supported elements.

Readme

Please consult the README PDF document for information regarding the following:

• installation procedure
• required and optional dependencies
• usage examples for a number of different use-cases
• summary of available parameters, their default and accepted values
• tips for troubleshooting various error and warning messages
• summary of possible return codes and their meaning
• overview of the code for future development
• analysis of format used by all output files

The README.pdf document is typeset using LaTeX, with the source code available in testgrids/README.

Authors

The code is written by Alexander Liptak, under the supervision of Prof. Keith Refson, as part of the 2019 UKCP Summer Project carried out at the Royal Holloway University of London.