Welcome to VirTex’s documentation!

VirTex is a Python library for performing virtual texture analysis for atomistic dataset Such as, calculating rotation matirx, Euler angles, orientation, misoirnetation, Schmid Factor, etc.

It reads dump files from LAMMPS with pre-calculated quaternion angles from LAMMPS or Ovito and calculate all texture related properties. VirTex offers a set of simple and intuitive python scripts (In current form).

Check out the Usage section for further information, including Pre Processing of the dump file.

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).

Note

This project is under active development. We are actively adding other capabilities to calculate various other texture-related properties for atomistic microstructure. The code is published on Github.

Citing

If VirTex helps in your research, please cite the following paper.

@article{mishra2022virtual,
  title={Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale},
  author={Mishra, Avanish and Echeverria, Marco J and Ma, Ke and Parida, Shayani and Chen, Ching and Galitskiy, Sergey and Dongare, Avinash M},
  journal={Journal of Materials Science},
  pages={1--20},
  year={2022},
  publisher={Springer}
}