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EStA Software

EStA : Electronic Structure Automater EStA

Electronic Structure Automater (EStA) aka pytware for analyzing and calculating to some extent the properties of materials and molecules.

  1. EStA software package is capable of analyzing, pre-processing, and post-processing data from different software packages such as vasp, quantum-espresso, gaussian, xTB, Orca, and so on.

  2. It can automatically generate input files for vasp, quantum-esspresso, gaussian, grrm, and other codes as well can do some model calculations. It is written in python3, modern Fotran, and some part in C. In future, it will be able to perform calculations for predicting electronic and transport properties.

  • Set up EStA

    Install EStA with and get up and running in minutes

    Getting started

  • Xlat and Xat Classes

    Xlat and Xat to handle the crystal lattice and atom/molecules

    Customization

  • ✍ Measure Module: Units handling

    Easy units conversions. Atomic units to SI conversion and vice-versa

    Reference

  • General and QE handing module

    Lattice and atoms tweaking by General Module class + generation of QE inputs

    License

Table Of Contents

The documentation consists of four parts

  1. Explanation
  2. How-To Guides
  3. Tutorials
  4. Reference

Acknowledgements

Thank you to all those who have supported, discussed, and interacted with me throughout my academic career. Special thanks to Dr. Savita Saini for the motivation to start and supporting at every phase of the project, her support for the family when I was busy working in the weekends is beyond words.