About

Introduction

VirTex - a set of python scripts to perform texture analysis for atomistic data (MD). It generates several texture-related properties such as Euler angles, rotation matrix, angle-axis pairs, orientation, misorientation angles, and Schmid Factor that can complement experimental observations.

VirTex utilizes the following packages-

  • VirTex is written in python (I/O using pandas)

  • Quaternion angles are generated by performing Polyhedral Template Matching (PMT) using LAMMPS or Ovito

VirTex is developed at Department of Materials Science and Engineering, and Institute of Materials Science, University of Connecticut, CT, USA in the group of Prof. Avinash M Dongare (Computational Materials and Mechanics Group). The article associated with VirTex proposes its application for finding orientation, misorientation, and angle-axis pairs. Still, for the package release, it is extended to calculate the Schmid Factor and automatic identification of peaks in angle-axis pair distribution. VirTex will be released in 2023 as an open-source package. We welcome collaborators for future package development; we would also focus on developing VirTex sister packages. Sister packages of VirTex are pyMAINS (python-pandas package to analyze MD data) and VirDi (Virtual diffraction package is under development).

Getting Help

Any issues that are not self-resolved by our tutorials and FAQ or development questions could be directed to virtex@gmail.com. Please check the already published article to explore the methodology.

Release history

Release 0.0.1 (2023)

  • initial version of VirTex in the form of python scripts