PASCal Python: A Principal Axis Strain Calculator

Lertkiattrakul, Monthakan; Evans, Matthew L.; Cliffe, Matthew J.

Abstract

The response of crystalline materials to external stimuli: whether temperature, pressure or electrochemical potential, is critical for both our understanding of materials and their use. This information can be readily obtained through in-situ diffraction experiments, however if the intrinsic anisotropy of crystals is not taken into account, the true behaviour of crystals can be overlooked. This is particularly true for anomalous mechanical properties of great topical interest, such as negative linear or area compressibility (Cairns & Goodwin, 2015; Hodgson et al., 2014), negative thermal expansion (Chen et al., 2015) or strongly anisotropic electrochemical strain (Kondrakov et al., 2017). We have developed PASCal, Principal Axis Strain Calculator, a widely used web tool that implements the rapid calculation of principal strains and fitting to many common models for equations of state. It provides a simple web form user interface designed to be able to be used by all levels of experience. This new version of PASCal is written in Python using the standard scientific Python stack (Harris et al., 2020; Virtanen et al., 2020), is released open source under the MIT license, and significantly extends the feature set of the original closed-source Fortran, Perl and Gnuplot webtool (Cliffe & Goodwin, 2012). Significant additional attention has been paid to testing, documentation, modularisation and reproducibility, enabling the main app functionality to now also be accessed directly through a Python API. The web app is deployed online at https://www.pascalapp.co.uk with the associated source code and documentation available on GitHub at MJCliffe/PASCal.

Citation

Lertkiattrakul, M., Evans, M. L., & Cliffe, M. J. (2023). PASCal Python: A Principal Axis Strain Calculator. The Journal of Open Source Software, 8(90), Article 5556. https://doi.org/10.21105/joss.05556

• Journal Article Type: Article
• Acceptance Date: Oct 23, 2023
• Publication Date: Oct 23, 2023
• Deposit Date: Oct 26, 2023
• Publicly Available Date: Oct 26, 2023
• Journal: Journal of Open Source Software
• Print ISSN: 2475-9066
• Publisher: Open Journals
• Peer Reviewed: Peer Reviewed
• Volume: 8
• Issue: 90
• Article Number: 5556
• DOI: https://doi.org/10.21105/joss.05556
• Keywords: Pulmonary and Respiratory Medicine; Pediatrics, Perinatology and Child Health
• Public URL: https://nottingham-repository.worktribe.com/output/26531687
• Publisher URL: https://joss.theoj.org/papers/10.21105/joss.05556